Dear Krati,

For= a brief example of almost all methods available in literature for analyzing donation/back-donation see

Phys. Chem. Che= m. Phys., 2011, 13, 4576.

We had to deal with a very unusual metal carbonyl complex; so, = we examined everything introduced by that time.

All the best,

Cina

------------------------------------= -----------------------------

Cina Foroutan-Nejad, PhD,

National Center for Biomolecular Research,

Masaryk University, Brno,

<= div id=3D"yiv7672397785yui_3_16_0_6_1406799569042_4" style=3D"color: rgb(0,= 0, 0); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lu= cida Grande', sans-serif; font-size: 10pt;" class=3D"">Czech Republic

https://muni.academia.edu/CinaForoutanNejad

On Thursday, 31 July 2014, 13:36, Krati Joshi kjjulie.joshi_+_gmail.= com <owner-chemistry++ccl.net> wrote:

Sent to CCL by: "Krati Jos= hi" [kjjulie.joshi-.-gmail.com]
Dear All,

I am working on some transition metal=0A complexes = with TPy ligand using gaussian 09 (DFT/PBE). I want to know how to determin= e the contributions of sigma and pi bonding (pi back bonding). If anybody h= ave any information (sites, article etc) regarding this, please write back = to me. It will be of great help to me.

Thanks and Regards
Krati Joshi
CSIR-Central Electrochemic= al Research Institute (CECRI)
Karaikudi, Tamil Nad= u
INDIA
Email: kjjulie.jo= shi-at-gmail.com

-=3D This is automatically add= ed to each message by the mailing script =3D-
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---1639451963-1968191659-1406806975=:40187-- From owner-chemistry@ccl.net Thu Jul 31 09:59:00 2014 From: "Tian Lu sobereva\a/sina.com" To: CCL Subject: CCL:G: Determining Sigma and Pi (back bonding) contributions using Message-Id: <-50374-140731091000-9868-bP80qyjeyaNQQXdqqsnzsg]^[server.ccl.net> X-Original-From: "Tian Lu" Date: Thu, 31 Jul 2014 09:09:59 -0400 Sent to CCL by: "Tian Lu" [sobereva:+:sina.com] Hi, You may consider employing Charge Decomposition Analyais (CDA), which is a method very popular for analyzing interaction between transition metals and ligands in complexes, see J. Phys. Chem. 1995, 99, 9352-9362 for details and examples. Several programs support CDA, Multiwfn is one them and freely available at http://Multiwfn.codeplex.com. Some example of performing CDA is shown in Section 4.16 of its manual. Best wishes, Tian Lu Beijing Kein Research Center for Natural Sciences Beijing, P. R. China ----- Original Message ----- > From: "Krati Joshi kjjulie.joshi_+_gmail.com" To: "Lu, Tian " Subject: CCL:G: Determining Sigma and Pi (back bonding) contributions using Gaussian 0 Date: 2014-07-31 19:14 Sent to CCL by: "Krati Joshi" [kjjulie.joshi-.-gmail.com] Dear All, I am working on some transition metal complexes with TPy ligand using gaussian 09 (DFT/PBE). I want to know how to determine the contributions of sigma and pi bonding (pi back bonding). If anybody have any information (sites, article etc) regarding this, please write back to me. It will be of great help to me. Thanks and Regards Krati Joshi CSIR-Central Electrochemical Research Institute (CECRI) Karaikudi, Tamil Nadu INDIA Email: kjjulie.joshi-at-gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Jul 31 11:45:00 2014 From: "Mariusz Radon mariusz.radon-*-gmail.com" To: CCL Subject: CCL:G: Determining Sigma and Pi (back bonding) contributions using Gaussian 0 Message-Id: <-50375-140731114402-32153-Q5SjJ7Nj5VwV7lG80kgEOA[a]server.ccl.net> X-Original-From: Mariusz Radon Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 31 Jul 2014 17:43:49 +0200 MIME-Version: 1.0 Sent to CCL by: Mariusz Radon [mariusz.radon*_*gmail.com] On 07/31/2014 01:14 PM, Krati Joshi kjjulie.joshi_+_gmail.com wrote: > I am working on some transition metal complexes with TPy ligand using gaussian 09 (DFT/PBE). I want to know how to determine the contributions of sigma and pi bonding (pi back bonding). If anybody have any information (sites, article etc) regarding this, please write back to me. It will be of great help to me. > > > Thanks and Regards > Krati Joshi Dear Krati: In addition to other suggested methodologies, Natural Orbitals for Chemical Valence (NOCV) analysis may be the right tool for your purpose. Best regards, Mariusz Radon -- Dr Mariusz Radon, Ph.D. Coordination Chemistry Group Faculty of Chemistry Jagiellonian University ul. Ingardena 3, 30-060 Krakow, Poland http://www2.chemia.uj.edu.pl/~mradon From owner-chemistry@ccl.net Thu Jul 31 17:05:00 2014 From: "Mehdi Esrafili m_esrafili ~ yahoo.com" To: CCL Subject: CCL:G: Determining Sigma and Pi (back bonding) contributions using Gaussian 0 Message-Id: <-50376-140731163825-10564-bLh7h+6wlD4Roe020u5nzg(_)server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="321887170-656867668-1406838930=:25763" Date: Thu, 31 Jul 2014 13:35:30 -0700 MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili],[yahoo.com] --321887170-656867668-1406838930=:25763 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Krati,=0AThis is simply a case of energy decomposition partitioning. A= s I=A0 know, Gaussian program can not do this. However, you may use the GAM= ESS. In GAMESS, by using Morokuma's energy decomposition, one can find meta= l to ligand and ligand to metal energy terms. Also, the ADF package is able= to calculate these energy terms.=0ASincerely,=0AMehdi=0A=0A=A0=0A=A0=0A---= ---------------------------------------------------------------------------= ------------------------------------------------=A0=A0=0A`The man who makes= no mistakes does not usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Ed= ward John Phelps (1822-1900)=0A--------------------------------------------= ---------------------------------------------------------------------------= ------- =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor of Physical Chemi= stry=A0=0ACurrent address:=A0Department of Chemistry, =0AFaculty of Basic S= ciences,University of=0AMaragheh, Iran. =0AE-mail 1:m_esrafili ~ yahoo.com=0A= E-mail 2: esrafili ~ maragheh.ac.ir=0A---------------------------------------= ---------------------------------------------------------------------------= ------------ =0A=0A=0AOn Thursday, July 31, 2014 9:04 AM, Mariusz Radon mar= iusz.radon-*-gmail.com wrote:=0A =0A=0A=0A=0ASent= to CCL by: Mariusz Radon [mariusz.radon*_*gmail.com]=0AOn 07/31/2014 01:14= PM, Krati Joshi kjjulie.joshi_+_gmail.com wrote:=0A> I am working on some = transition metal complexes with TPy ligand using gaussian 09 (DFT/PBE). I w= ant to know how to determine the contributions of sigma and pi bonding (pi = back bonding). If anybody have any information (sites, article etc) regardi= ng this, please write back to me. It will be of great help to me.=0A> =0A> = =0A> Thanks and Regards=0A> Krati Joshi=0A=0ADear Krati:=0A=0AIn addition t= o other suggested methodologies, Natural Orbitals for=0AChemical Valence (N= OCV) analysis may be the right tool for your purpose.=0A=0ABest regards,=0A= Mariusz Radon=0A=0A=0A-- =0ADr Mariusz Radon, Ph.D.=0ACoordination Chemistr= y Group=0AFaculty of Chemistry=0AJagiellonian University=0Aul. Ingardena 3,= 30-060 Krakow, Poland=0Ahttp://www2.chemia.uj.edu.pl/~mradon=0A=0A=0A=0A-= =3D This is automatically added to each message by the mailing script =3D-= =0A= =0A=0Aloo= k up the X-Original-From: line in the mail header.=0A=0AE-mail to subscribe= rs: CHEMISTRY ~ ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/= send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net o= r use=0A=A0 =A0 =A0=0A=0ASu= bscribe/Unsubscribe: =0A=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.= shtml=0A=0A=0A=0AJob:= http://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/an= nouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry= /searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error,= check:=0A=A0 =A0 =A0=0A=0ARTFI: http://www= .ccl.net/chemistry/aboutccl/instructions/ --321887170-656867668-1406838930=:25763 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Krati,

This is simply a case of energy decomposition partitionin= g. As I know, Gaussian program can not do this. However, you may use = the GAMESS. In GAMESS, by using Morokuma's energy decomposition, one can fi= nd metal to ligand and ligand to metal energy terms. Also, the ADF package = is able to calculate these energy terms.

Sincerely,

Mehdi

-------------= ---------------------------------------------------------------------------= --------------------------------------

`The man who mak= es no mistakes does not usually make anything.'

&= nbsp; &nbs= p; &= nbsp; Edward John Phelps (1822-1900)

---------------------------------------------------------------= ---------------------------------------------------------------
Mehdi D= . Esrafili, Ph.D.

Assistant Professor of Physical Chemistry Current address: Department of Chemistry,

<= font face=3D"times new roman, new york, times, serif" size=3D"4">Faculty of= Basic Sciences,University of

Maragheh, Iran.

E-mail 1: m_esrafili ~ yahoo.com
E-mail 2: esrafili ~ maragheh.ac.ir

----------------------------------------------------= --------------------------------------------------------------------------<= /font>

On Thursday, July 31, 2014 9:= 04 AM, Mariusz Radon mariusz.radon-*-gmail.com <owner-chemistry ~ ccl.net&= gt; wrote:

= Sent to CCL by: Mariusz Radon [mariusz.radon*_*gmail.com]
On 07/31/2014 = 01:14 PM, Krati Joshi kjjulie.joshi_+_gmail.com wrote:
> I am working on some transi= tion metal complexes with TPy ligand using gaussian 09 (DFT/PBE). I want to= know how to determine the contributions of sigma and pi bonding (pi back b= onding). If anybody have any information (sites, article etc) regarding thi= s, please write back to me. It will be of great help to me.
>
>= ;
> Thanks and Regards
> Krati Joshi

Dear Krati:
In addition to other suggested methodologies, Natural Orbitals for
Chem= ical Valence (NOCV) analysis may be the right tool for your purpose.
Best regards,
Mariusz Radon

--
Dr Mariusz Radon, Ph.D.Coordination Chemistry Group
Faculty of Chemistry
Jagiellonian Univ= ersity
ul. Ingardena 3, 30-060 Krakow, Poland
http://www2.chemia.uj.edu.pl/= ~mradon

-=3D This is automatically added to each message by the mailing script =3D-
To recover the email address of the = author of the message, please change
the strange characters on the top l= ine to the ~ sign. You can also
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E-mail to subscribers: CHEMISTRY ~ ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net= or use
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