From owner-chemistry@ccl.net Sun Jul 27 02:56:00 2008 From: "izwan zainurul zainurulizwan80[]yahoo.com" To: CCL Subject: CCL: structure Message-Id: <-37426-080727025414-14962-WLKTcWMloimdmWILcHdCGA%a%server.ccl.net> X-Original-From: izwan zainurul Content-Type: multipart/alternative; boundary="0-1265981872-1217141643=:36815" Date: Sat, 26 Jul 2008 23:54:03 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: izwan zainurul [zainurulizwan80:+:yahoo.com] --0-1265981872-1217141643=:36815 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi all, =A0 I want to draw some saponin structure for using in my experiment. Are there= any database or website that provides accurate information about compound = especially in perspective drawing? Thank you.=20 =A0 -Izwan.=20 =A0 =A0=0A=0A=0A --0-1265981872-1217141643=:36815 Content-Type: text/html; charset=us-ascii

Hi all,

 

I want to draw some saponin structure for using in my experiment. Are there any database or website that provides accurate information about compound especially in perspective drawing? Thank you.

 

-Izwan.

 

 


--0-1265981872-1217141643=:36815-- From owner-chemistry@ccl.net Sun Jul 27 10:36:01 2008 From: "Antony Williams tony###chemspider.com" To: CCL Subject: CCL: structure Message-Id: <-37427-080727103126-32237-ohYAECAtfznXIuhX6BOBhw+/-server.ccl.net> X-Original-From: "Antony Williams" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C8EFF1.35175E44" Date: Sun, 27 Jul 2008 10:00:59 -0400 MIME-Version: 1.0 Sent to CCL by: "Antony Williams" [tony|chemspider.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C8EFF1.35175E44 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable A search on the term "saponin" on ChemSpider turns up over 70 structures. This link will take you to them: =20 http://www.chemspider.com/q/saponin =20 You can download each as a molfile. Best wishes =20 Antony Williams, URL: www.chemspider.com =20 Email: antony.williams(!)chemspider.com Phone: (919) 341-8375 Mobile: (919) 201-1516 Fax: (919) 300-5321 =20 CONFIDENTIALITY NOTICE Unless expressly stated otherwise, this message is confidential and is intended for the addressee(s) only. If you are not an addressee, please inform the sender immediately or contact feedback(!)chemspider.com. =20 ________________________________ > From: owner-chemistry(!)ccl.net [mailto:owner-chemistry(!)ccl.net]=20 Sent: Sunday, July 27, 2008 2:54 AM To: Antony Williams Subject: CCL: structure =20 Hi all, =20 I want to draw some saponin structure for using in my experiment. Are there any database or website that provides accurate information about compound especially in perspective drawing? Thank you.=20 =20 -Izwan.=20 =20 =20 =20 ------_=_NextPart_001_01C8EFF1.35175E44 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

A search on the term = “saponin” on ChemSpider turns up over 70 structures. This link will take you to = them:

 

http://www.chemspider.com/q/= saponin

 

You can download each as a molfile. = Best wishes

 

Antony Williams,
URL: www.chemspider.com=

Email: antony.williams(!)= chemspider.com

Phone: (919) 341-8375

Mobile: (919) 201-1516
Fax: (919) = 300-5321

 

=

CONFIDENTIALITY NOTICE

Unless expressly stated otherwise, = this message is confidential and is intended for the addressee(s) = only.

If you are not an addressee, = please inform the sender immediately or contact feedback(!)chemspider.com.

 

From: owner-chemistry(!)ccl.net [mailto:owner-chemistry(!)ccl.net]
Sent: Sunday, July 27, = 2008 2:54 AM
To: Antony Williams
Subject: CCL: = structure

 

Hi all,

 

I want to draw some saponin structure for = using in my experiment. Are there any database or website that provides = accurate information about compound especially in perspective drawing? Thank = you.

 

-Izwan.

 

 

 

------_=_NextPart_001_01C8EFF1.35175E44-- From owner-chemistry@ccl.net Sun Jul 27 12:06:01 2008 From: "Sebastian Kozuch kozuchs%a%yahoo.com" To: CCL Subject: CCL:G: Solvation Entropy Message-Id: <-37428-080727080250-19232-uUisTt9BVjBRr6nQmwBD1g+*+server.ccl.net> X-Original-From: Sebastian Kozuch Content-Type: multipart/alternative; boundary="0-1073596331-1217156558=:77771" Date: Sun, 27 Jul 2008 04:02:38 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [kozuchs*yahoo.com] --0-1073596331-1217156558=:77771 Content-Type: text/plain; charset=us-ascii Dear CCLers: Do someone know how to estimate the solvation entropy? Using gaussian you can easily calculate the solvation free energy of a molecule. On the other side, you can calculate the free energy in gas phase. But when doing free energy calculation (using freq keyword) in solvent, the entropy added is mostly the gas phase one, which adds a huge error, since the translational and rotational parts of the entropy are very different in solvent and gas phase. So what should be the best solution? Adding the solvation energy to the energy or to the free energy? Is there something more accurate? Thanks in advance, xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ..........Sebastian Kozuch........... xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ...The Lise Meitner-Minerva Center... .for Computational Quantum Chemistry. ...Hebrew University of Jerusalem.... .....kozuchs#yfaat.ch.huji.ac.il..... http://yfaat.ch.huji.ac.il/kozuch.htm xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx --0-1073596331-1217156558=:77771 Content-Type: text/html; charset=us-ascii
Dear CCLers:
Do someone know how to estimate the solvation entropy?
Using gaussian you can easily calculate the solvation free energy of a molecule. On the other side, you can calculate the free energy in gas phase. But when doing free energy calculation (using freq keyword) in solvent, the entropy added is mostly the gas phase one, which adds a huge error, since the translational and rotational parts of the entropy are very different in solvent and gas phase.
So what should be the best solution? Adding the solvation energy to the energy or to the free energy? Is there something more accurate?

Thanks in advance,
 
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch...........
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
...The Lise Meitner-Minerva Center...
.for Computational Quantum Chemistry.
...Hebrew University of Jerusalem....
.....kozuchs#yfaat.ch.huji.ac.il.....
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx


--0-1073596331-1217156558=:77771-- From owner-chemistry@ccl.net Sun Jul 27 16:37:01 2008 From: "David Gallagher gallagher.da{}gmail.com" To: CCL Subject: CCL:G: Solvation Entropy Message-Id: <-37429-080727151011-6389-Xz6VXRcPom54T6vxWSY95g---server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_8016640==.ALT" Date: Sun, 27 Jul 2008 11:07:56 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da%%gmail.com] --=====================_8016640==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Hi Sebastian, To accurately compute thermodynamic properties in liquid phase, the 'COSMOtherm' software package runs statistical thermodynamics calculations on the results of the DFT calculation (e.g. Gaussian or Turbomole). It works very well for a wide range of fluid-phase properties including solubilities, boiling points, vapor pressures, viscosities, partition coefficients, phase equilibria, phase diagrams, azeotropes, heat of mixing, reaction thermodynamics, activity coefficients, sigma profiles, etc. There is a full bibliography at http://cacheresearch.com/cosmo/COSMOBIBINDEX.html and you can get a demo copy to evaluate from http://www.cosmologic.de/ChemicalEngineering/cosmotherm.html . Regards, David Gallagher CACheResearch.com At 04:02 AM 7/27/2008, Sebastian Kozuch kozuchs%a%yahoo.com wrote: >Dear CCLers: >Do someone know how to estimate the solvation entropy? >Using gaussian you can easily calculate the solvation free energy of >a molecule. On the other side, you can calculate the free energy in >gas phase. But when doing free energy calculation (using freq >keyword) in solvent, the entropy added is mostly the gas phase one, >which adds a huge error, since the translational and rotational >parts of the entropy are very different in solvent and gas phase. >So what should be the best solution? Adding the solvation energy to >the energy or to the free energy? Is there something more accurate? > >Thanks in advance, > >xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx >..........Sebastian Kozuch........... >xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx >...The Lise Meitner-Minerva Center... >.for Computational Quantum Chemistry. >...Hebrew University of Jerusalem.... >.....kozuchs]![yfaat.ch.huji.ac.il..... >http://yfaat.ch.huji.ac.il/kozuch.htm >xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > --=====================_8016640==.ALT Content-Type: text/html; charset="us-ascii" Hi Sebastian,

To accurately compute thermodynamic properties in liquid phase, the 'COSMOtherm' software package runs statistical thermodynamics calculations on the results of the DFT calculation (e.g. Gaussian or Turbomole).  It works very well for a wide range of fluid-phase properties including solubilities, boiling points, vapor pressures, viscosities, partition coefficients, phase equilibria, phase diagrams, azeotropes, heat of mixing, reaction thermodynamics, activity coefficients, sigma profiles, etc. 

There is a full bibliography at http://cacheresearch.com/cosmo/COSMOBIBINDEX.html and you can get a demo copy to evaluate from http://www.cosmologic.de/ChemicalEngineering/cosmotherm.html .

Regards,
David Gallagher
CACheResearch.com



At 04:02 AM 7/27/2008, Sebastian Kozuch kozuchs%a%yahoo.com wrote:
Dear CCLers:
Do someone know how to estimate the solvation entropy?
Using gaussian you can easily calculate the solvation free energy of a molecule. On the other side, you can calculate the free energy in gas phase. But when doing free energy calculation (using freq keyword) in solvent, the entropy added is mostly the gas phase one, which adds a huge error, since the translational and rotational parts of the entropy are very different in solvent and gas phase.
So what should be the best solution? Adding the solvation energy to the energy or to the free energy? Is there something more accurate?

Thanks in advance,
 
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch...........
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
...The Lise Meitner-Minerva Center...
.for Computational Quantum Chemistry.
...Hebrew University of Jerusalem....
.....kozuchs]![yfaat.ch.huji.ac.il.....
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

--=====================_8016640==.ALT--