From owner-chemistry@ccl.net Mon Nov 28 05:01:00 2005 From: "Andreas Klamt klamt-#-cosmologic.de" To: CCL Subject: CCL: How to calculate the solvation enthalpy Message-Id: <-30089-051128025643-6817-OUT/MN3pEjiQzPdF+i/wdA _ server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Date: Mon, 28 Nov 2005 07:50:14 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt:-:cosmologic.de] Dear Hugo,

for splitting delta_G into delta_H and -Tdelta_S you need a thermodynamic method. Out COSMOtherm program is able to do so. Please note that COSMOtherm (i.e. my COSMO-RS ethod) is a statistical thermodynamics method based on COSMO calculations.

For further details see our home page or my book "COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design", Elsevier 2005

Andreas

Hugo Martiniano hugomartiniano_-_sapo.pt wrote:

Sent to CCL by: "Hugo Martiniano" [hugomartiniano(0)sapo.pt]
This is a multi-part message in MIME format.

------=_NextPart_000_0001_01C5F2E5.C2AAE760
Content-Type: text/plain;
	charset="us-ascii"
Content-Transfer-Encoding: 7bit

Hello
 
I want to calculate solvation enthalpies for some molecules using PCM,
but these methods calculate Gibbs energies and not enthalpies.
Is there a straightforward method to calculate the enthalpy from the
Gibbs energy that the PCM methods produce?
If not does anyone have any suggestions on how to do this?
 
Thank you,
Hugo

------=_NextPart_000_0001_01C5F2E5.C2AAE760
Content-Type: text/html;
	charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

<html xmlns:o=3D"urn:schemas-microsoft-com:office:office" =
xmlns:w=3D"urn:schemas-microsoft-com:office:word" =
xmlns=3D"http://www.w3.org/TR/REC-html40">

<head>
<META HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; =
charset=3Dus-ascii">


<meta name=3DProgId content=3DWord.Document>
<meta name=3DGenerator content=3D"Microsoft Word 10">
<meta name=3DOriginator content=3D"Microsoft Word 10">
<link rel=3DFile-List href=3D"cid:filelist.xml],[01C5F2E5.C1074980">
<!--[if gte mso 9]><xml>
 <o:OfficeDocumentSettings>
  <o:DoNotRelyOnCSS/>
 </o:OfficeDocumentSettings>
</xml><![endif]--><!--[if gte mso 9]><xml>
 <w:WordDocument>
  <w:SpellingState>Clean</w:SpellingState>
  <w:GrammarState>Clean</w:GrammarState>
  <w:DocumentKind>DocumentEmail</w:DocumentKind>
  <w:HyphenationZone>21</w:HyphenationZone>
  <w:EnvelopeVis/>
  <w:Compatibility>
   <w:BreakWrappedTables/>
   <w:SnapToGridInCell/>
   <w:WrapTextWithPunct/>
   <w:UseAsianBreakRules/>
  </w:Compatibility>
  <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel>
 </w:WordDocument>
</xml><![endif]-->
<style>
<!--
 /* Style Definitions */
 p.MsoNormal, li.MsoNormal, div.MsoNormal
	{mso-style-parent:"";
	margin:0cm;
	margin-bottom:.0001pt;
	mso-pagination:widow-orphan;
	font-size:12.0pt;
	font-family:"Times New Roman";
	mso-fareast-font-family:"Times New Roman";}
a:link, span.MsoHyperlink
	{color:blue;
	text-decoration:underline;
	text-underline:single;}
a:visited, span.MsoHyperlinkFollowed
	{color:purple;
	text-decoration:underline;
	text-underline:single;}
span.EmailStyle18
	{mso-style-type:personal-compose;
	mso-style-noshow:yes;
	mso-ansi-font-size:10.0pt;
	mso-bidi-font-size:10.0pt;
	font-family:Arial;
	mso-ascii-font-family:Arial;
	mso-hansi-font-family:Arial;
	mso-bidi-font-family:Arial;
	color:windowtext;}
span.SpellE
	{mso-style-name:"";
	mso-spl-e:yes;}
span.GramE
	{mso-style-name:"";
	mso-gram-e:yes;}
],[page Section1
	{size:595.3pt 841.9pt;
	margin:70.85pt 3.0cm 70.85pt 3.0cm;
	mso-header-margin:35.4pt;
	mso-footer-margin:35.4pt;
	mso-paper-source:0;}
div.Section1
	{page:Section1;}
-->
</style>
<!--[if gte mso 10]>
<style>
 /* Style Definitions */=20
 table.MsoNormalTable
	{mso-style-name:"Table Normal";
	mso-tstyle-rowband-size:0;
	mso-tstyle-colband-size:0;
	mso-style-noshow:yes;
	mso-style-parent:"";
	mso-padding-alt:0cm 5.4pt 0cm 5.4pt;
	mso-para-margin:0cm;
	mso-para-margin-bottom:.0001pt;
	mso-pagination:widow-orphan;
	font-size:10.0pt;
	font-family:"Times New Roman";}
table.MsoTableSimple1
	{mso-style-name:"Table Simple 1";
	mso-tstyle-rowband-size:0;
	mso-tstyle-colband-size:0;
	border-top:solid black 1.5pt;
	border-left:none;
	border-bottom:solid black 1.5pt;
	border-right:none;
	mso-padding-alt:0cm 5.4pt 0cm 5.4pt;
	mso-para-margin:0cm;
	mso-para-margin-bottom:.0001pt;
	mso-pagination:widow-orphan;
	mso-hyphenate:none;
	font-size:10.0pt;
	font-family:"Times New Roman";}
table.MsoTableSimple1FirstRow
	{mso-style-name:"Table Simple 1";
	mso-table-condition:first-row;
	mso-tstyle-border-top:1.5pt solid black;
	mso-tstyle-border-left:cell-none;
	mso-tstyle-border-bottom:.5pt solid black;
	mso-tstyle-border-right:cell-none;
	mso-tstyle-diagonal-down:cell-none;
	mso-tstyle-diagonal-up:cell-none;
	mso-tstyle-border-insideh:cell-none;
	mso-tstyle-border-insidev:cell-none;
	mso-ansi-font-weight:bold;}
table.MsoTableSimple1LastRow
	{mso-style-name:"Table Simple 1";
	mso-table-condition:last-row;
	mso-tstyle-border-top:cell-none;
	mso-tstyle-border-left:cell-none;
	mso-tstyle-border-bottom:1.5pt solid black;
	mso-tstyle-border-right:cell-none;
	mso-tstyle-diagonal-down:cell-none;
	mso-tstyle-diagonal-up:cell-none;
	mso-tstyle-border-insideh:cell-none;
	mso-tstyle-border-insidev:cell-none;}
</style>
<![endif]-->
</head>

<body lang=3DPT link=3Dblue vlink=3Dpurple =
style=3D'tab-interval:35.4pt'>

<div class=3DSection1>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Hello<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>I want to calculate =
<span
class=3DSpellE>solvation</span> enthalpies for some molecules using PCM, =
but
these methods calculate Gibbs energies and not =
enthalpies.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Is there a =
straightforward
method to calculate the enthalpy from the Gibbs energy that the PCM =
methods
produce?<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>If not does anyone =
have any suggestions
on how to do this?<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'><o:p>&nbsp;</o:p></span=

</font></p>


<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Thank =
you,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Hugo<o:p></o:p></span><=
/font></p>

</div>

</body>

</html>

------=_NextPart_000_0001_01C5F2E5.C2AAE760--E-mail to subscribers: CHEMISTRY/a\ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml

Before posting check wait time for next message at: http://www.ccl.net

Job advertisements: http://www.ccl.net/jobshttp://www.ccl.net/spammers.txt

-- 
-----------------------------------------------------------------------------
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  Fax:  +49-2171-73168-9
e-mail: klamt/a\cosmologic.de
web:    www.cosmologic.de
-----------------------------------------------------------------------------
COSMOlogic
       Your Competent Partner for
       Computational Chemistry and Fluid Thermodynamics
-----------------------------------------------------------------------------