From owner-chemistry@ccl.net Wed Dec 22 17:23:00 2010
From: "Loan Huynh huynhkl2000 _ yahoo.ca" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL: calculation of logP using atom contribution
Message-Id: <-43447-101222153210-19989-pn+ZGqAgxEFDqIVJSDK/rA_+_server.ccl.net>
X-Original-From: Loan Huynh <huynhkl2000{}yahoo.ca>
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Date: Wed, 22 Dec 2010 12:31:39 -0800 (PST)
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Sent to CCL by: Loan Huynh [huynhkl2000],[yahoo.ca]
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=0A=0ADear CCL,=20
=0A
=0AI am currently calculating the logP values using the atom contribution b=
y Grosh=0Aand Crippen ( J. Computational Chemistry, 1988, 9, p.80-90). =0A=
=0A=A0=0A=0AI have done quite a lot of searching on calculating the=0Aoxida=
tion state of carbon. However, I have trouble calculating the formal=0Aoxid=
ation number of various hybridization carbons. =A0For example, for H attach=
ed to sp carbon, I=0Acannot obtain the formal charge of 3 for sp carbon.=A0=
 =0A=0A=A0=0A=0AIs there any document that shows the calculation of oxidati=
on=0Anumber for sp carbon?=A0 =0A=0A=A0=0A=0AThank you very much for your h=
elp,=0A=0A=A0=0A=0ALoan=0A=0A
=0A=0A
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;"><!--[if gte mso 9]><xml>=0A <w:WordDocument>=
=0A  <w:View>Normal</w:View>=0A  <w:Zoom>0</w:Zoom>=0A  <w:Compatibility>=
=0A   <w:BreakWrappedTables/>=0A   <w:SnapToGridInCell/>=0A   <w:WrapTextWi=
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ibility>=0A  <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel>=0A=
 </w:WordDocument>=0A</xml><![endif]--><!--[if gte mso 10]>=0A<style>=0A /*=
 Style Definitions */=0A table.MsoNormalTable=0A=09{mso-style-name:"Table N=
ormal";=0A=09mso-tstyle-rowband-size:0;=0A=09mso-tstyle-colband-size:0;=0A=
=09mso-style-noshow:yes;=0A=09mso-style-parent:"";=0A=09mso-padding-alt:0in=
 5.4pt 0in 5.4pt;=0A=09mso-para-margin:0in;=0A=09mso-para-margin-bottom:.00=
01pt;=0A=09mso-pagination:widow-orphan;=0A=09font-size:10.0pt;=0A=09font-fa=
mily:"Times New Roman";}=0A</style>=0A<![endif]-->=0A=0A<p class=3D"MsoNorm=
al">Dear CCL, <br>=0A<br>=0AI am currently calculating the logP values usin=
g the atom contribution by Grosh=0Aand Crippen ( J. Computational Chemistry=
, 1988, 9, p.80-90). </p>=0A=0A<p class=3D"MsoNormal">&nbsp;</p>=0A=0A<p cl=
ass=3D"MsoNormal">I have done quite a lot of searching on calculating the=
=0Aoxidation state of carbon. However, I have trouble calculating the forma=
l=0Aoxidation number of various hybridization carbons. <span style=3D"">&nb=
sp;</span>For example, for H attached to sp carbon, I=0Acannot obtain the f=
ormal charge of 3 for sp carbon.<span style=3D"">&nbsp; </span></p>=0A=0A<p=
 class=3D"MsoNormal">&nbsp;</p>=0A=0A<p class=3D"MsoNormal">Is there any do=
cument that shows the calculation of oxidation=0Anumber for sp carbon?<span=
 style=3D"">&nbsp; </span></p>=0A=0A<p class=3D"MsoNormal">&nbsp;</p>=0A=0A=
<p class=3D"MsoNormal">Thank you very much for your help,</p>=0A=0A<p class=
=3D"MsoNormal">&nbsp;</p>=0A=0A<p class=3D"MsoNormal">Loan</p>=0A=0A<span s=
tyle=3D"font-size: 12pt; font-family: &quot;Times New Roman&quot;;"></span>=
<div class=3D"plainMail"><br></div></td></tr></table><br>
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