From chemistry-request@ccl.net Tue Apr 26 17:44:31 2005 Received: from web30607.mail.mud.yahoo.com (web30607.mail.mud.yahoo.com [68.142.200.130]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j3QLiPr6006258 for ; Tue, 26 Apr 2005 17:44:25 -0400 Received: (qmail 99781 invoked by uid 60001); 26 Apr 2005 20:44:24 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=JrmENmhLfv+H8ysmDkEmwNhyePyUpDZCH5oMuThSNV79itOZeCy9ALZhEHNtbI26tbhutRFReJEZ4Q7tvpXlGDOQShhcAbeuW+H0wttRwI+C+OYLZHL62dUt0JGRBt+E57uEYRYbYEvxILeiQqIa6Vv9/EYIJSmPsfTO3e+WKfo= ; Message-ID: <20050426204424.99779.qmail !v! web30607.mail.mud.yahoo.com> Received: from [81.181.225.33] by web30607.mail.mud.yahoo.com via HTTP; Tue, 26 Apr 2005 15:44:24 CDT Date: Tue, 26 Apr 2005 15:44:24 -0500 (CDT) From: Joaquin Barroso Flores Subject: Re: CCL:NBO bond analysis To: Marius Retegan , chemistry !v! ccl.net In-Reply-To: 6667 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1372362376-1114548264=:98966" Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=3.1 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_YAHOO_RCVD,HTML_20_30,HTML_MESSAGE autolearn=no version=3.0.1 X-Spam-Level: *** X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net --0-1372362376-1114548264=:98966 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Probably you should also include RESONANCE at the NBO keywords since it seems delocalization is a great issue in your molecule. Chek the percent of electronic density in the Non Lewis Basis so you know if u'r getting a good Lewis description of the electronic density, if this is too high then try to use the above keyword Best wishes s Retegan wrote: Hello to all This is my first request so I hope I won't sound stupid. I try to do a NBO analisis on (CO)5W-SbPh2Cl in Gaussian 03. This is the input #p rb3lyp/genecp iop(6/7=3) pop=full pop=nboread gfinput gfprint 5d 7f >. >. $nbo plot file=outnbo $end I used lanl2dz+polarization as basis set for Sb and W, and the corresponding ECP. For the others elements 6-311g(d,p). The problem: From the 5 CO groups, only 3 have bound orbitals with W, the other 2 are separate molecular units. Is this normal? If not any idea how to fix this? If additional info is required pleas send me an e-mail. Thank you -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY !v! ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST !v! ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ ********************************************************** Q. Joaqumn Barroso Flores Instituto de Qummica UNAM Correo Alterno: joaquin_barroso !v! correo.unam.mx ********************************************************** --------------------------------- Do You Yahoo!? Yahoo! Net: La mejor conexisn a internet y 25MB extra a tu correo por $100 al mes. --0-1372362376-1114548264=:98966 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Probably you should also include RESONANCE at the NBO keywords since it seems delocalization is a great issue in your molecule. Chek the percent of electronic density in the Non Lewis Basis so you know if u'r getting a good Lewis description of the electronic density, if this is too high then try to use the above keyword
 
Best wishes

s Retegan <retegan.marius !v! gmail.com> wrote:
Hello to all
This is my first request so I hope I won't sound stupid.
I try to do a NBO analisis on (CO)5W-SbPh2Cl in Gaussian 03.
This is the input
#p rb3lyp/genecp iop(6/7=3) pop=full pop=nboread gfinput gfprint 5d 7f
>.
>.
$nbo plot file=outnbo $end
I used lanl2dz+polarization as basis set for Sb and W, and the
corresponding ECP. For the others elements 6-311g(d,p).
The problem: From the 5 CO groups, only 3 have bound orbitals with W,
the other 2 are separate molecular units.
Is this normal? If not any idea how to fix this?
If additional info is required pleas send me an e-mail.
Thank you



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**********************************************************
Q. Joaqumn Barroso Flores

Instituto de Qummica UNAM
Correo Alterno: joaquin_barroso !v! correo.unam.mx
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