From owner-chemistry@ccl.net Sun Oct 19 13:16:01 2008
From: "A VM fray.gory]^[gmail.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: molecular modeling of copper (II) coordination complex
Message-Id: <-37949-081019123802-13076-8BGWz6bLCrYazSdRpU+21A!A!server.ccl.net>
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Sent to CCL by: "A VM" [fray.gory,+,gmail.com]
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Arthur,

There are many "tools" and parameters to study a bond (bond order, orbitals,
density analysis,
interaction energies, etc).
The graphical representation of a bond in visual programs are determined
only for geometrical
parameters, but these parameters are not the same for all atoms, in many
cases mean nothing.
Alvaro

On Sat, Oct 18, 2008 at 11:44 PM, Arthur computationalboy^_^gmail.com <
owner-chemistry]*[ccl.net> wrote:

> Thank you for your kind reply!
> I dis consider the coordiantion bond in a copper complex with pyridine as
> covalent bond, however, the atom type of nitrogen atom changed from N.ar to
> N.4 and the pyridine ring cannot maintain plane. I think it was incorrect.
> Therefore, there must be a methond for considering coordiantion bond other
> than covalent bond in coordination complex.
> Thanks!
>
> On 10/18/08, Carlos Alberto Franca carfranca120(-)gmail.com <owner-chemistry-
> -ccl.net <owner-chemistry-+-ccl.net>> wrote:
>>
>> arthur
>> I constucted a cu complex using Hyperchem software and had no problems in
>> do that.
>> the bonds cu-ligand may be considered as covalents
>>
>
>
>
> --
> Arthur J. Wang
> Shenyang Pharmaceutical University P.O. Box 40
> 103 Wenhua Road, Shenhe District
> Shenyang,110016, P. R. China
> Tel : +86 24 23986419
> Fax: +86 24 23995043
> E-Mail:  wjmed(at)126.com ;
>       computationalboy(at)gmail.com

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<div dir="ltr">Arthur,<br><br>There are many &quot;tools&quot; and parameters to study a bond (bond order, orbitals, density analysis,<br>interaction energies, etc).<br>The graphical representation of a bond in visual programs are determined only for geometrical <br>
parameters, but these parameters are not the same for all atoms, in many cases mean nothing.<br>Alvaro<br><br><div class="gmail_quote">On Sat, Oct 18, 2008 at 11:44 PM, Arthur computationalboy^_^<a href="http://gmail.com">gmail.com</a> <span dir="ltr">&lt;<a href="mailto:owner-chemistry]*[ccl.net">owner-chemistry]*[ccl.net</a>&gt;</span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div>Thank you for your kind reply!<br>I dis consider the coordiantion bond in a copper complex with pyridine as covalent bond, however, the atom type of nitrogen atom changed from N.ar to N.4 and the pyridine ring cannot maintain plane. I think it was incorrect. Therefore, there must be a methond for considering coordiantion bond other than covalent bond in coordination complex.</div>


<div>Thanks!<br>&nbsp;</div>
<div><span class="gmail_quote">On 10/18/08, <b class="gmail_sendername">Carlos Alberto Franca carfranca120(-)<a href="http://gmail.com" target="_blank">gmail.com</a></b> &lt;<a href="mailto:owner-chemistry-+-ccl.net" target="_blank">owner-chemistry- -ccl.net</a>&gt; wrote:</span>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0px 0px 0px 0.8ex; padding-left: 1ex;">
<div dir="ltr">arthur<br>I constucted a cu complex using Hyperchem software and had no problems in do that.<br>the bonds cu-ligand may be considered as covalents</div></blockquote></div><br><br clear="all"><br>-- <br>Arthur J. Wang<br>

Shenyang Pharmaceutical University P.O. Box 40<br>103 Wenhua Road, Shenhe District<br>Shenyang,110016, P. R. China <br>Tel : +86 24 23986419<br>Fax: +86 24 23995043<br>E-Mail:&nbsp;&nbsp;wjmed(at)<a href="http://126.com" target="_blank">126.com</a> ; <br>

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;computationalboy(at)<a href="http://gmail.com" target="_blank">gmail.com</a> 
</blockquote></div><br></div>

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From owner-chemistry@ccl.net Sun Oct 19 14:03:00 2008
From: "Bob Clark bclark[]bcmetrics.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: molecular modeling of copper (II) coordination complex [with pyridine]
Message-Id: <-37950-081019135943-4525-rzrP7fV738CrcikYzZXUPg,+,server.ccl.net>
X-Original-From: Bob Clark <bclark---bcmetrics.com>
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Sent to CCL by: Bob Clark [bclark:_:bcmetrics.com]
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<br>
Try setting the pyridine nitrogen to type N.pl3 and be careful about
the total charge on the complex.<br>
<br>
Bob Clark<br>
<br>
<blockquote type="cite">
  <div class="moz-text-html" lang="x-western">
  <div>Thank you for your kind reply!<br>
I
did consider the coordiantion bond in a copper complex with pyridine as
covalent bond, however, the atom type of nitrogen atom changed from
N.ar to N.4 and the pyridine ring cannot maintain plane. I think it was
incorrect. Therefore, there must be a methond for considering
coordiantion bond other than covalent bond in coordination complex.</div>
  <div>Thanks!<br>
&nbsp;</div>
  <div><span class="gmail_quote">On 10/18/08, <b
 class="gmail_sendername">Carlos Alberto Franca carfranca120(-)<a
 href="http://gmail.com">gmail.com</a></b> &lt;<a
 href="mailto:owner-chemistry-%20-ccl.net">owner-chemistry- -ccl.net</a>&gt;
wrote:</span>
  <blockquote class="gmail_quote"
 style="border-left: 1px solid rgb(204, 204, 204); margin: 0px 0px 0px 0.8ex; padding-left: 1ex;">
    <div dir="ltr">arthur<br>
I constucted a cu complex using Hyperchem software and had no problems
in do that.<br>
the bonds cu-ligand may be considered as covalents</div>
  </blockquote>
  </div>
  <br>
-- <br>
Arthur J. Wang<br>
Shenyang Pharmaceutical University P.O. Box 40<br>
103 Wenhua Road, Shenhe District<br>
Shenyang,110016, P. R. China <br>
Tel : +86 24 23986419<br>
Fax: +86 24 23995043<br>
E-Mail:&nbsp;&nbsp;wjmed(at)<a href="http://126.com">126.com</a> ; <br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;computationalboy(at)<a href="http://gmail.com">gmail.com</a> </div>
</blockquote>
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