From owner-chemistry@ccl.net Thu Apr 21 00:31:00 2011 From: "Andreas Klamt klamt^cosmologic.de" To: CCL Subject: CCL:G: Vibrational analysis with implicit solvation Message-Id: <-44441-110420150818-30846-Lde0Ek0IJ9YKJN6fhRcipw**server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 20 Apr 2011 21:08:08 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt ~ cosmologic.de] Hi Arne, I do not have Gaussian and know little about the latest version. Anyway, I think the basic concept is unchanged: The calculated solvation energies do already approximately and implicitly include the contribution arising from the vibrational changes from gasphase to liquid phase. Hence the way to get the correct total free energy would be to do a gasphase vibr. analysis combined with a calculation of the solvation energy, which gives the difference between the total free energy in the gasphase and liquid phase (as far as dielectric continuum solvation models can do that). Obviously you get a change if you calculate frequencies in solution. But the result will be inconsistent. Whether Gaussian warns about that inconsistency I do not know. In addition, in general (as I mentioned eralier) frequencies in solution do not have such a simple connection to free energy as in the gasphase. Regards Andreas Am 20.04.2011 18:01, schrieb Arne Dieckmann adieckma,googlemail.com: > Sent to CCL by: "Arne Dieckmann" [adieckma#,#googlemail.com] > Hi Andreas, > > thanks for your answer. I can understand the points you are making in that J Phys Chem A paper. However, I still don't know which contributions are included in the free energy Gaussian calls "Sum of electronic and thermal Free Energies". It has a different values when performing the frequency calculation in the gas phase or in solution, so I guess some implicit solvent contribution must be factored in, right? > > > Cheers, > Arne > > > On Apr 20, 2011, at 3:22 PM, Andreas Klamt klamt||cosmologic.de wrote: > >> Sent to CCL by: Andreas Klamt [klamt(_)cosmologic.de] >> Dear Arne, >> >> this issue is quite confusing. I have already commented a few times on this issue in the CCL. I do not want to repeat that here. >> An analysis is also given in >> J Phys Chem A. 2010 Dec 30;114(51):13442-4. Epub 2010 Dec 6. >> Comment on the correct use of continuum solvent models. >> >> Hope this helps. >> >> Andreas >> >> Am 20.04.2011 13:43, schrieb Arne Dieckmann adieckma++googlemail.com: >>> Sent to CCL by: "Arne Dieckmann" [adieckma_-_googlemail.com] >>> Dear all, >>> >>> I am performing a vibrational analysis in Gaussian03 using the M05-2X functional and implicit solvation. The way I see the results is that the effect of solvation is already included in in the free energy ("Sum of electronic and thermal Free Energies="). Is that correct or do I need to apply the correction for free energy to the "total free energy in solution" (that's what it's called in the Gaussian output) estimated by the variational PCM calculation? >>> >>> >>> Cheers, >>> Arne> >>> >>> >> >> -- >> PD. Dr. Andreas Klamt >> CEO / Geschäftsführer >> COSMOlogic GmbH& Co. KG >> Burscheider Strasse 515 >> D-51381 Leverkusen, Germany >> >> phone +49-2171-731681 >> fax +49-2171-731689 >> e-mail klamt\a/cosmologic.de >> web www.cosmologic.de >> >> HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt >> Komplementaer: COSMOlogic Verwaltungs GmbH >> HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamthttp://www.ccl.net/chemistry/sub_unsub.shtml> > > -- PD. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH& Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt/./cosmologic.de web www.cosmologic.de HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Thu Apr 21 05:32:00 2011 From: "Arne Dieckmann adieckma%a%googlemail.com" To: CCL Subject: CCL:G: Vibrational analysis with implicit solvation Message-Id: <-44442-110421052859-32253-vIWXtALq11HKvK9kGOehSg^^server.ccl.net> X-Original-From: "Arne Dieckmann" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: 21 Apr 2011 11:28:51 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: "Arne Dieckmann" [adieckma|googlemail.com] I see, thanks a lot. So would you suggest to correct the gas phase free energy with the solvation free energy contribution or the other way around? Is there nobody else with access to Gaussian who could comment on that? Cheers, Arne On Apr 20, 2011, at 9:08 PM, Andreas Klamt klamt^cosmologic.de wrote: > > Sent to CCL by: Andreas Klamt [klamt ~ cosmologic.de] > Hi Arne, > > I do not have Gaussian and know little about the latest version. Anyway, I think the basic concept is unchanged: The calculated solvation energies do already approximately and implicitly include the contribution arising from the vibrational changes from gasphase to liquid phase. Hence the way to get the correct total free energy would be to do a gasphase vibr. analysis combined with a calculation of the solvation energy, which gives the difference between the total free energy in the gasphase and liquid phase (as far as dielectric continuum solvation models can do that). > > Obviously you get a change if you calculate frequencies in solution. But the result will be inconsistent. Whether Gaussian warns about that inconsistency I do not know. In addition, in general (as I mentioned eralier) frequencies in solution do not have such a simple connection to free energy as in the gasphase. > > Regards > > Andreas > > Am 20.04.2011 18:01, schrieb Arne Dieckmann adieckma,googlemail.com: >> Sent to CCL by: "Arne Dieckmann" [adieckma#,#googlemail.com] >> Hi Andreas, >> >> thanks for your answer. I can understand the points you are making in that J Phys Chem A paper. However, I still don't know which contributions are included in the free energy Gaussian calls "Sum of electronic and thermal Free Energies". It has a different values when performing the frequency calculation in the gas phase or in solution, so I guess some implicit solvent contribution must be factored in, right? >> >> >> Cheers, >> Arne >> >> >> On Apr 20, 2011, at 3:22 PM, Andreas Klamt klamt||cosmologic.de wrote: >> >>> Sent to CCL by: Andreas Klamt [klamt(_)cosmologic.de] >>> Dear Arne, >>> >>> this issue is quite confusing. I have already commented a few times on this issue in the CCL. I do not want to repeat that here. >>> An analysis is also given in >>> J Phys Chem A. 2010 Dec 30;114(51):13442-4. Epub 2010 Dec 6. >>> Comment on the correct use of continuum solvent models. >>> >>> Hope this helps. >>> >>> Andreas >>> >>> Am 20.04.2011 13:43, schrieb Arne Dieckmann adieckma++googlemail.com: >>>> Sent to CCL by: "Arne Dieckmann" [adieckma_-_googlemail.com] >>>> Dear all, >>>> >>>> I am performing a vibrational analysis in Gaussian03 using the M05-2X functional and implicit solvation. The way I see the results is that the effect of solvation is already included in in the free energy ("Sum of electronic and thermal Free Energies="). Is that correct or do I need to apply the correction for free energy to the "total free energy in solution" (that's what it's called in the Gaussian output) estimated by the variational PCM calculation? >>>> >>>> >>>> Cheers, >>>> Arne> >>>> >>>> >>> >>> -- >>> PD. Dr. Andreas Klamt >>> CEO / Geschäftsführer >>> COSMOlogic GmbH& Co. KG >>> Burscheider Strasse 515 >>> D-51381 Leverkusen, Germany >>> >>> phone +49-2171-731681 >>> fax +49-2171-731689 >>> e-mail klamt\a/cosmologic.de >>> web www.cosmologic.de >>> >>> HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt >>> Komplementaer: COSMOlogic Verwaltungs GmbH >>> HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamthttp://www.ccl.net/chemistry/sub_unsub.shtml> >> >> > > > -- > PD. Dr. Andreas Klamt > CEO / Geschäftsführer > COSMOlogic GmbH& Co. KG > Burscheider Strasse 515 > D-51381 Leverkusen, Germany > > phone +49-2171-731681 > fax +49-2171-731689 > e-mail klamt() cosmologic.de > web www.cosmologic.de > > HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt > Komplementaer: COSMOlogic Verwaltungs GmbH > HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamthttp://www.ccl.net/chemistry/sub_unsub.shtml> > From owner-chemistry@ccl.net Thu Apr 21 08:05:00 2011 From: "Andreas Klamt klamt . cosmologic.de" To: CCL Subject: CCL:G: Vibrational analysis with implicit solvation Message-Id: <-44443-110421080048-2329-fE4hki4FH0wZ0mI1sElhDA++server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 21 Apr 2011 14:00:41 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt---cosmologic.de] You need to do the free energy in the gasphase and add the solvation energy! The vibrations in solution and their relation to free energy in solution are badly defined!!! Regards Andreas Am 21.04.2011 11:28, schrieb Arne Dieckmann adieckma%a%googlemail.com: > Sent to CCL by: "Arne Dieckmann" [adieckma|googlemail.com] > I see, thanks a lot. So would you suggest to correct the gas phase free energy with the solvation free energy contribution or the other way around? > > Is there nobody else with access to Gaussian who could comment on that? > > > Cheers, > Arne > > > On Apr 20, 2011, at 9:08 PM, Andreas Klamt klamt^cosmologic.de wrote: > >> Sent to CCL by: Andreas Klamt [klamt ~ cosmologic.de] >> Hi Arne, >> >> I do not have Gaussian and know little about the latest version. Anyway, I think the basic concept is unchanged: The calculated solvation energies do already approximately and implicitly include the contribution arising from the vibrational changes from gasphase to liquid phase. Hence the way to get the correct total free energy would be to do a gasphase vibr. analysis combined with a calculation of the solvation energy, which gives the difference between the total free energy in the gasphase and liquid phase (as far as dielectric continuum solvation models can do that). >> >> Obviously you get a change if you calculate frequencies in solution. But the result will be inconsistent. Whether Gaussian warns about that inconsistency I do not know. In addition, in general (as I mentioned eralier) frequencies in solution do not have such a simple connection to free energy as in the gasphase. >> >> Regards >> >> Andreas >> >> Am 20.04.2011 18:01, schrieb Arne Dieckmann adieckma,googlemail.com: >>> Sent to CCL by: "Arne Dieckmann" [adieckma#,#googlemail.com] >>> Hi Andreas, >>> >>> thanks for your answer. I can understand the points you are making in that J Phys Chem A paper. However, I still don't know which contributions are included in the free energy Gaussian calls "Sum of electronic and thermal Free Energies". It has a different values when performing the frequency calculation in the gas phase or in solution, so I guess some implicit solvent contribution must be factored in, right? >>> >>> >>> Cheers, >>> Arne >>> >>> >>> On Apr 20, 2011, at 3:22 PM, Andreas Klamt klamt||cosmologic.de wrote: >>> >>>> Sent to CCL by: Andreas Klamt [klamt(_)cosmologic.de] >>>> Dear Arne, >>>> >>>> this issue is quite confusing. I have already commented a few times on this issue in the CCL. I do not want to repeat that here. >>>> An analysis is also given in >>>> J Phys Chem A. 2010 Dec 30;114(51):13442-4. Epub 2010 Dec 6. >>>> Comment on the correct use of continuum solvent models. >>>> >>>> Hope this helps. >>>> >>>> Andreas >>>> >>>> Am 20.04.2011 13:43, schrieb Arne Dieckmann adieckma++googlemail.com: >>>>> Sent to CCL by: "Arne Dieckmann" [adieckma_-_googlemail.com] >>>>> Dear all, >>>>> >>>>> I am performing a vibrational analysis in Gaussian03 using the M05-2X functional and implicit solvation. The way I see the results is that the effect of solvation is already included in in the free energy ("Sum of electronic and thermal Free Energies="). Is that correct or do I need to apply the correction for free energy to the "total free energy in solution" (that's what it's called in the Gaussian output) estimated by the variational PCM calculation? >>>>> >>>>> >>>>> Cheers, >>>>> Arne> >>>>> >>>>> >>>> -- >>>> PD. Dr. Andreas Klamt >>>> CEO / Geschäftsführer >>>> COSMOlogic GmbH& Co. KG >>>> Burscheider Strasse 515 >>>> D-51381 Leverkusen, Germany >>>> >>>> phone +49-2171-731681 >>>> fax +49-2171-731689 >>>> e-mail klamt\a/cosmologic.de >>>> web www.cosmologic.de >>>> >>>> HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt >>>> Komplementaer: COSMOlogic Verwaltungs GmbH >>>> HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamthttp://www.ccl.net/chemistry/sub_unsub.shtml> >>> >> >> -- >> PD. Dr. Andreas Klamt >> CEO / Geschäftsführer >> COSMOlogic GmbH& Co. KG >> Burscheider Strasse 515 >> D-51381 Leverkusen, Germany >> >> phone +49-2171-731681 >> fax +49-2171-731689 >> e-mail klamt() cosmologic.de >> web www.cosmologic.de >> >> HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt >> Komplementaer: COSMOlogic Verwaltungs GmbH >> HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamthttp://www.ccl.net/chemistry/sub_unsub.shtml> > > -- PD. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH& Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt:+:cosmologic.de web www.cosmologic.de HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Thu Apr 21 08:40:00 2011 From: "Deng, Jun jdeng^-^ppg.com" To: CCL Subject: CCL:G: locate the transition state of E/Z isomerization of 2-butene using DFT Message-Id: <-44444-110421082827-4631-dQyEjt0ksE2GrixwJQJXqA||server.ccl.net> X-Original-From: "Deng, Jun" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC8085sdrsmsxmbx01n_" Date: Thu, 21 Apr 2011 08:28:03 -0400 MIME-Version: 1.0 Sent to CCL by: "Deng, Jun" [jdeng|-|ppg.com] --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC8085sdrsmsxmbx01n_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi, It is indicated in literature that the transition state of E/Z isomerizatio= n of 2-butene is a bi-radical state with 90 degree of twist along the centr= al C-C bond. However, I could not locate the transition state using DFT ba= sed method implemented in Gaussian. I have tried restricted and unrestrict= ed singlet state, starting from various geometries, using "scan" key words,= using QST3 method... Will you provide any suggestion? Thanks, Jun --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC8085sdrsmsxmbx01n_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi,  <= /o:p>

 

It = is indicated in literature that the transition state of E/Z isomerization o= f 2-butene is a bi-radical state with 90 degree of twist along the central = C-C bond.  However, I could not locate the transition state using DFT = based method implemented in Gaussian.  I have tried restricted and unr= estricted singlet state, starting from various geometries, using “sca= n” key words, using QST3 method...

 

Will you provide any suggestion?=

 

Thanks,

 

Jun

= --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC8085sdrsmsxmbx01n_-- From owner-chemistry@ccl.net Thu Apr 21 10:19:00 2011 From: "eurisco1##pochta.ru" To: CCL Subject: CCL:G: locate the transition state of E/Z isomerization of 2-butene using DFT Message-Id: <-44445-110421101334-20819-Lxe+Zo4vUtScjk8dhjAMZg*server.ccl.net> X-Original-From: Content-Type: multipart/alternative; boundary="----=_NextPart_000_000F_01CC004F.C5EEF510" Date: Thu, 21 Apr 2011 18:13:10 +0400 MIME-Version: 1.0 Sent to CCL by: [eurisco1/a\pochta.ru] ]rn  qnnayemhe hg meqjnk|jhu w`qrei b tnpl`re MIME. ------=_NextPart_000_000F_01CC004F.C5EEF510 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Jun Deng,=20 TS of 2-butene E/Z isomerization has strong multireference character. = Hence, I would suggest to try BS-UDFT at first. However, CASSCF and = other related methods are much more reliable. Maybe the isomerization = proceeds through conical intersection.=20 Sincerely, Ol Ga > From: Deng, Jun jdeng^-^ppg.com=20 Sent: Thursday, April 21, 2011 4:28 PM To: Ga, Ol =20 Subject: CCL:G: locate the transition state of E/Z isomerization of = 2-butene using DFT Hi, =20 =20 It is indicated in literature that the transition state of E/Z = isomerization of 2-butene is a bi-radical state with 90 degree of twist = along the central C-C bond. However, I could not locate the transition = state using DFT based method implemented in Gaussian. I have tried = restricted and unrestricted singlet state, starting from various = geometries, using =E2=80=9Cscan=E2=80=9D key words, using QST3 method... =20 Will you provide any suggestion? =20 Thanks, =20 Jun ------=_NextPart_000_000F_01CC004F.C5EEF510 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable
Dear Jun Deng,
 
TS of 2-butene E/Z isomerization has strong multireference = character.=20 Hence, I would suggest to try BS-UDFT at first. However, CASSCF and = other=20 related methods are much more reliable. Maybe the isomerization proceeds = through=20 conical intersection.
 
Sincerely,
Ol Ga
 
 
 
Sent: Thursday, April 21, 2011 4:28 PM
Subject: CCL:G: locate the transition state of E/Z = isomerization of=20 2-butene using DFT
 

Hi, 

 

It is indicated in literature that the transition = state of=20 E/Z isomerization of 2-butene is a bi-radical state with 90 degree of = twist=20 along the central C-C bond.  However, I could not locate the = transition=20 state using DFT based method implemented in Gaussian.  I have tried = restricted and unrestricted singlet state, starting from various = geometries,=20 using =E2=80=9Cscan=E2=80=9D key words, using QST3 = method...

 

Will you provide any suggestion?

 

Thanks,

 

Jun

------=_NextPart_000_000F_01CC004F.C5EEF510-- From owner-chemistry@ccl.net Thu Apr 21 10:54:00 2011 From: "Steven Bachrach sbachrac::trinity.edu" To: CCL Subject: CCL:G: locate the transition state of E/Z isomerization of 2-butene using DFT Message-Id: <-44446-110421101752-9553-0hwcJFNQnnDCzq1NAuRpTQ,+,server.ccl.net> X-Original-From: Steven Bachrach Content-Type: multipart/alternative; boundary=bcaec51b1e0db63e8504a16e67cf Date: Thu, 21 Apr 2011 09:17:45 -0500 MIME-Version: 1.0 Sent to CCL by: Steven Bachrach [sbachrac(0)trinity.edu] --bcaec51b1e0db63e8504a16e67cf Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable You also need to use the keyword "guess=3D(mix,always)" On Thu, Apr 21, 2011 at 7:28 AM, Deng, Jun jdeng^-^ppg.com < owner-chemistry-*-ccl.net> wrote: > Hi, > > > > It is indicated in literature that the transition state of E/Z > isomerization of 2-butene is a bi-radical state with 90 degree of twist > along the central C-C bond. However, I could not locate the transition > state using DFT based method implemented in Gaussian. I have tried > restricted and unrestricted singlet state, starting from various geometri= es, > using =93scan=94 key words, using QST3 method... > > > > Will you provide any suggestion? > > > > Thanks, > > > > Jun > --=20 Steven Bachrach, Chair Department of Chemistry Trinity University Phone: 210-999-7379 1 Trinity Place Fax: 210-999-7569 San Antonio, TX 78212 email: sbachrach-*-trinity.edu --bcaec51b1e0db63e8504a16e67cf Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable You also need to use the keyword "guess=3D(mix,always)"

On Thu, Apr 21, 2011 at 7:28 AM, Deng, Jun jdeng^-= ^ppg.com <owner-chemistry-*-ccl.net> wrote:=

Hi,=A0

=A0

It is indicated in literature that the transi= tion state of E/Z isomerization of 2-butene is a bi-radical state with 90 d= egree of twist along the central C-C bond. =A0However, I could not locate t= he transition state using DFT based method implemented in Gaussian.=A0 I ha= ve tried restricted and unrestricted singlet state, starting from various g= eometries, using =93scan=94 key words, using QST3 method...

=A0

Will you provide any s= uggestion?

=A0

Thanks,<= /p>

=A0

Jun




--
Steven Bachrach, Chair
Department of Chemistry
Trinity University =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Phone= : 210-999-7379
1 Trinity Place =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= Fax: 210-999-7569
San Antonio, TX 78212 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 email: sbachrach-*-trinity.edu
--bcaec51b1e0db63e8504a16e67cf-- From owner-chemistry@ccl.net Thu Apr 21 11:28:00 2011 From: "bonoit bonoit bonoit_10%x%yahoo.fr" To: CCL Subject: CCL: Hund rule Message-Id: <-44447-110421112327-1432-YZoRLxUm2Sbl4h27X0VHig : server.ccl.net> X-Original-From: "bonoit bonoit" Date: Thu, 21 Apr 2011 11:23:24 -0400 Sent to CCL by: "bonoit bonoit" [bonoit_10 : yahoo.fr] Dear CCLers, I'm writting to enquire about the Hund rule: "The term with the maximum multiplicity lies lowest in energy" My question is: What is the origin of this phenomenun? Sincerely, Bonoit From owner-chemistry@ccl.net Thu Apr 21 12:39:00 2011 From: "Laleh Rezaei lalerezaei|*|gmail.com" To: CCL Subject: CCL:G: a question about gaussian! Message-Id: <-44448-110421123739-32280-MIEw7ym/++UUcCjG3mnKpQ%a%server.ccl.net> X-Original-From: "Laleh Rezaei" Date: Thu, 21 Apr 2011 12:37:37 -0400 Sent to CCL by: "Laleh Rezaei" [lalerezaei,gmail.com] To whom it may concern, I am a graduate student of Organic chemistry. I need to work with Gauusian software as part of my project, but I am beginner in this area. I faced a problem and I would be grateful if you could help me. I have a series of stereoisomers of one compound. I need to calculate their energy to see how stable they relative to each other. I draw the structures in chemdraw and I want to calculate the energy of them. I am not sure if there is any way that I be able to open chemdraw file in gaussian or not? One of my friend suggested hyperchem for this reason. But when I have coppied my structure in to hyperchem and did optimization, the final structure was not what I put in. And it is important in my case, because I am doing conformational analysis and I want to calculate the field effect energy for each conformer. Now, my question is how I can make an input data for gaussian and do the calculation without changing structure of the molecule? I really appreciate your time and reply in advance. Sincerely, Laleh Rezaei From owner-chemistry@ccl.net Thu Apr 21 13:14:00 2011 From: "Jason Swails jason.swails++gmail.com" To: CCL Subject: CCL: Hund rule Message-Id: <-44449-110421122113-22013-LEO38jZ5uv6jHEHDal/DCw|*|server.ccl.net> X-Original-From: Jason Swails Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Thu, 21 Apr 2011 09:21:01 -0700 Mime-Version: 1.0 (iPhone Mail 8E200) Sent to CCL by: Jason Swails [jason.swails^gmail.com] On Apr 21, 2011, at 8:23 AM, "bonoit bonoit bonoit_10%x%yahoo.fr" wrote: > > Sent to CCL by: "bonoit bonoit" [bonoit_10 : yahoo.fr] > Dear CCLers, > > I'm writting to enquire about the Hund rule: > "The term with the maximum multiplicity lies lowest in energy" > > My question is: > > What is the origin of this phenomenun? Quick and dirty answer: the anti-symmetry property of electronic wavefunctions give rise to the so-called exchange integrals. These integrals are negative in sign (because of the anti-symmetry), and so lower the total energy. However, these integrals are 0 if the spins are opposite, so only like spins will be stabilized this way (hence the maximized multiplicity). This is explained well in many introductory quantum texts. HTH, Jason > > Sincerely, > Bonoit> > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Candidate 352-392-4032 From owner-chemistry@ccl.net Thu Apr 21 13:48:00 2011 From: "Jason Swails swails#qtp.ufl.edu" To: CCL Subject: CCL:G: a question about gaussian! Message-Id: <-44450-110421131811-11462-G8zJQe1fF5fM8it41CrSKg%a%server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=bcaec5215635897aaf04a170ec15 Date: Thu, 21 Apr 2011 10:18:03 -0700 MIME-Version: 1.0 Sent to CCL by: Jason Swails [swails+/-qtp.ufl.edu] --bcaec5215635897aaf04a170ec15 Content-Type: text/plain; charset=ISO-8859-1 On Thu, Apr 21, 2011 at 9:37 AM, Laleh Rezaei lalerezaei|*|gmail.com < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: "Laleh Rezaei" [lalerezaei,gmail.com] > To whom it may concern, > > I am a graduate student of Organic chemistry. I need to work with Gauusian > software as part of my project, but I am beginner in this area. I faced a > problem and I would be grateful if you could help me. > > I have a series of stereoisomers of one compound. I need to calculate their > energy to see how stable they relative to each other. I draw the structures > in chemdraw and I want to calculate the energy of them. I am not sure if > there is any way that I be able to open chemdraw file in gaussian or not? > > One of my friend suggested hyperchem for this reason. But when I have > coppied my structure in to hyperchem and did optimization, the final > structure was not what I put in. And it is important in my case, because I > am doing conformational analysis and I want to calculate the field effect > energy for each conformer. > It sounds like you don't want to do an optimization here. There should be an option in Hyperchem to just do a single point calculation, so just choose that one. Hyperchem is likely much easier to use than Gaussian if you don't have Gaussview. HTH, Jason > > Now, my question is how I can make an input data for gaussian and do the > calculation without changing structure of the molecule? > > I really appreciate your time and reply in advance. > > Sincerely, > Laleh Rezaei> > > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --bcaec5215635897aaf04a170ec15 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

On Thu, A= pr 21, 2011 at 9:37 AM, Laleh Rezaei lalerezaei|*|gmail.com <owner-chemistry**ccl.net> wrote:

Sent to CCL by: "Laleh =A0Rezaei" [lalerezaei,gmail.com]
To whom it may concern,

I am a graduate student of Organic chemistry. I need to work with Gauusian = software as part of my project, but I am beginner in this area. I faced a p= roblem and I would be grateful if you could help me.

I have a series of stereoisomers of one compound. I need to calculate their= energy to see how stable they relative to each other. I draw the structure= s in chemdraw and I want to calculate the energy of them. I am not sure if = there is any way that I be able to open chemdraw file in gaussian or not?
One of my friend suggested hyperchem for this reason. But when I have coppi= ed my structure in to hyperchem and did optimization, the final structure w= as not what I put in. And it is important in my case, because I am doing co= nformational analysis and I want to calculate the field effect energy for e= ach conformer.

It sounds like you don't want to do an optimizati= on here.=A0 There should be an option in Hyperchem to just do a single poin= t calculation, so just choose that one.=A0 Hyperchem is likely much easier = to use than Gaussian if you don't have Gaussview.

HTH,
Jason
=A0

Now, my question is how I can make an input data for gaussian and do the ca= lculation without changing structure of the molecule?

I really appreciate your time and reply in advance.

Sincerely,
Laleh Rezaei



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--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--bcaec5215635897aaf04a170ec15-- From owner-chemistry@ccl.net Thu Apr 21 14:24:00 2011 From: "Deng, Jun jdeng[A]ppg.com" To: CCL Subject: CCL:G: locate the transition state of E/Z isomerization of 2-butene using DFT Message-Id: <-44451-110421134638-27683-gMbwaR/kkwxAvQSw39PSgw---server.ccl.net> X-Original-From: "Deng, Jun" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC86CFsdrsmsxmbx01n_" Date: Thu, 21 Apr 2011 13:46:27 -0400 MIME-Version: 1.0 Sent to CCL by: "Deng, Jun" [jdeng[A]ppg.com] --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC86CFsdrsmsxmbx01n_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Thank you, Steven! That solved the problem! > From: owner-chemistry+jdeng=3D=3Dppg.com]-[ccl.net [mailto:owner-chemistry+jd= eng=3D=3Dppg.com]-[ccl.net] On Behalf Of Steven Bachrach sbachrac::trinity.ed= u Sent: Thursday, April 21, 2011 10:18 AM To: Deng, Jun Subject: CCL:G: locate the transition state of E/Z isomerization of 2-buten= e using DFT You also need to use the keyword "guess=3D(mix,always)" On Thu, Apr 21, 2011 at 7:28 AM, Deng, Jun jdeng^-^ppg.com = > wrote: Hi, It is indicated in literature that the transition state of E/Z isomerizatio= n of 2-butene is a bi-radical state with 90 degree of twist along the centr= al C-C bond. However, I could not locate the transition state using DFT ba= sed method implemented in Gaussian. I have tried restricted and unrestrict= ed singlet state, starting from various geometries, using "scan" key words,= using QST3 method... Will you provide any suggestion? Thanks, Jun -- Steven Bachrach, Chair Department of Chemistry Trinity University Phone: 210-999-7379 1 Trinity Place Fax: 210-999-7569 San Antonio, TX 78212 email: sbachrach+*+trinity.edu --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC86CFsdrsmsxmbx01n_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Thank you= , Steven!  That solved the problem!

 

From: owner-chemistry+jdeng=3D=3Dppg.com]-[ccl.net [mailto:owner-chemistry+jdeng= =3D=3Dppg.com]-[ccl.net] On Behalf Of Steven Bachrach sbachrac::trinit= y.edu
Sent: Thursday, April 21, 2011 10:18 AM
To: Deng,= Jun
Subject: CCL:G: locate the transition state of E/Z isomeriza= tion of 2-butene using DFT

=  

Yo= u also need to use the keyword "guess=3D(mix,always)"<= /p>

On Thu, Apr 21, 2011 at 7:28 AM, Deng, Jun jde= ng^-^ppg.com <owner-chemistry+*+ccl.net> wrote:

Hi, 

 

= It is indicated in literature that the transition state of E/Z isomerizatio= n of 2-butene is a bi-radical state with 90 degree of twist along the centr= al C-C bond.  However, I could not locate the transition state using D= FT based method implemented in Gaussian.  I have tried restricted and = unrestricted singlet state, starting from various geometries, using “= scan” key words, using QST3 method...

 

Will you provide any suggestion?

&= nbsp;

Thanks,

 

Jun




--
Steven Bachrach, Chair
Department of Chemistry
Trinity Un= iversity                   &nb= sp;      Phone: 210-999-7379
1 Trinity Place    = ;                     &nb= sp;    Fax: 210-999-7569
San Antonio, TX 78212     &= nbsp;           email: sbachrach+*+trinity.edu

= --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC86CFsdrsmsxmbx01n_-- From owner-chemistry@ccl.net Thu Apr 21 17:35:00 2011 From: "Steve Williams willsd_._appstate.edu" To: CCL Subject: CCL: Hund rule Message-Id: <-44452-110421125108-30979-o6QdU0kPSCDdHYuddmRVVA]![server.ccl.net> X-Original-From: Steve Williams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 21 Apr 2011 12:43:19 -0400 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd__appstate.edu] Here is a crude rationalization: If electrons have parallel spins, they MUST occupy different spacial orbitals, else the Pauli principle would be violated. Different spacial orbital occupation suggests reduced likelyhood of these electrons being near each other, and so reduces the electron-electron repulsion. High spin multiplicity implies low repulsion between electrons. Of course more quantitative explanations involving exchange and Coulomb contributions electron repulsion energy are available as well. Most physical chemistry textbooks will a discussion of the 1s2s excited configuration of He where this should be discussed. Steve Williams On 04/21/2011 11:23 AM, bonoit bonoit bonoit_10%x%yahoo.fr wrote: > Sent to CCL by: "bonoit bonoit" [bonoit_10 : yahoo.fr] > Dear CCLers, > > I'm writting to enquire about the Hund rule: > "The term with the maximum multiplicity lies lowest in energy" > > My question is: > > What is the origin of this phenomenun? > > Sincerely, > Bonoit> > From owner-chemistry@ccl.net Thu Apr 21 18:10:00 2011 From: "Iain Moal Iain.Moal:+:cancer.org.uk" To: CCL Subject: CCL: Hund rule Message-Id: <-44453-110421134908-30114-45xLHN6UZ23bRGEx6JQIgg .. server.ccl.net> X-Original-From: Iain Moal Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 21 Apr 2011 18:44:50 +0100 MIME-Version: 1.0 Sent to CCL by: Iain Moal [Iain.Moal-.-cancer.org.uk] Pairing of electrons has an energy cost associated with it; the pairing energy. The state of maximum multiplicity has the least number of paired electrons and is thus lowest in energy. Iain Moal ________________________________________ > From: owner-chemistry+iain.moal==cancer.org.uk(0)ccl.net [owner-chemistry+iain.moal==cancer.org.uk(0)ccl.net] On Behalf Of bonoit bonoit bonoit_10%x%yahoo.fr [owner-chemistry(0)ccl.net] Sent: 21 April 2011 16:23 To: Iain Moal Subject: CCL: Hund rule Sent to CCL by: "bonoit bonoit" [bonoit_10 : yahoo.fr] Dear CCLers, I'm writting to enquire about the Hund rule: "The term with the maximum multiplicity lies lowest in energy" My question is: What is the origin of this phenomenun? Sincerely, Bonoithttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis communication is from Cancer Research UK. Our website is at www.cancerresearchuk.org. We are a registered charity in England and Wales (1089464) and in Scotland (SC041666) and a company limited by guarantee registered in England and Wales under number 4325234. Our registered address is Angel Building, 407 St John Street, London, EC1V 4AD. Our central telephone number is 020 7242 0200. This communication and any attachments contain information which is confidential and may also be privileged. It is for the exclusive use of the intended recipient(s). If you are not the intended recipient(s) please note that any form of disclosure, distribution, copying or use of this communication or the information in it or in any attachments is strictly prohibited and may be unlawful. If you have received this communication in error, please notify the sender and delete the email and destroy any copies of it. E-mail communications cannot be guaranteed to be secure or error free, as information could be intercepted, corrupted, amended, lost, destroyed, arrive late or incomplete, or contain viruses. We do not accept liability for any such matters or their consequences. Anyone who communicates with us by e-mail is taken to accept the risks in doing so. From owner-chemistry@ccl.net Thu Apr 21 23:06:00 2011 From: "Haibin Scopus lihb734[a]yahoo.com" To: CCL Subject: CCL: Curved bond paths Message-Id: <-44454-110421201822-525-Cm8e+CG48w7nrJaEuJP3jg---server.ccl.net> X-Original-From: Haibin Scopus Content-Type: multipart/alternative; boundary="0-2094543758-1303431494=:76666" Date: Thu, 21 Apr 2011 17:18:14 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Haibin Scopus [lihb734+/-yahoo.com] --0-2094543758-1303431494=:76666 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear=A0Dhurairaj=20 =A0 I thing it is a also indication of strained system, like cyclopropane. =A0 =A0Best regards. =A0 Haibin Li Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University=20 changchun, Jilin, 130024 PR CHINA E-mail: lihb734]_[nenu.edu.cn; lihb734]_[yahoo.com http://www.nenu.edu.cn --- On Wed, 4/20/11, Senthilnathan zenthil03|*|yahoo.co.in wrote: > From: Senthilnathan zenthil03|*|yahoo.co.in Subject: CCL: Curved bond paths To: "Li, Hai-Bin " Date: Wednesday, April 20, 2011, 3:21 PM Yes.=A0Curved bond path is a significance of both stong bond and weak inter= action. The Laplacian of bond critical points (BCPs)=A0gives further inform= ation about the bonding nature. =A0 by =A0 Senthilnathan > From: may abdelghani may01dz%yahoo.fr To: "Senthilnathan, Dhurairaj " Sent: Wed, 20 April, 2011 3:22:18 PM Subject: CCL: Curved bond paths Dear CCLers, If you have a "Curved bond paths" ( AIM analysis), does this mean that You = have a weak bond? Thanks a lot --0-2094543758-1303431494=:76666 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Dhurairaj =
 
I thing it is a also indication of strained system, like cyclopropane.=
 
 Best regards.
 
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR = CHINA

E-mail: lihb734]_[nenu.edu.cn; lihb734]_[yahoo.com
http://www.n= enu.edu.cn


--- On Wed, 4/20/11, Senthilnathan zenthil03|*|y= ahoo.co.in <owner-chemistry]_[ccl.net> wrote:

From: Senthilnathan zenthil03|*|yahoo.co.in <o= wner-chemistry]_[ccl.net>
Subject: CCL: Curved bond paths
To: "Li, H= ai-Bin " <lihb734]_[yahoo.com>
Date: Wednesday, April 20, 20= 11, 3:21 PM

Yes. Curved bond path is a significance of both stong bond and we= ak interaction. The Laplacian of bond critical points (BCPs) gives fur= ther information about the bonding nature.
 
by
 
Senthilnathan


From: may abdelghani may01d= z%yahoo.fr <owner-chemistry(!)ccl.net>
To: "Senthilnathan, Dhurairaj " <zenthil03(!)yahoo.= co.in>
Sent: Wed, 20 = April, 2011 3:22:18 PM
Subject: CCL: Curved bond paths

Dear CCLe= rs,
If you<= /SPAN> have a "Curved bond paths" ( AIM analysis), does this mean that= You have a weak bond?
Thanks a lot
--0-2094543758-1303431494=:76666--