Subject: How to calculate Bond Order ?

From: [email-masked] (Somsak Tonmunphean)
Date: Thu, 12 Dec 1996 18:55:41 +0000 (WET)

Dear Netters,
	I am doing my thesis with the subject of QSAR of antimalarial 
drugs. My available chemical calculation softwares are Gaussian 92, 
Hyperchem release 3, ChemPlus, Alchemy, and Molgen. From some papers, 
they calculated bond orders and found that these had good correlations 
with activity so I would like to try it but unfortunately I really don't 
know how to calculate the bond order of molecules. Does anybody know how 
to do so (if possible with the programs I have) ? 

	Thank you very much in advance for your help.

Yours sincerely,
Somsak Tonmunphean. (Ph.D. Candidate)
Department of Chemistry, Faculty of Science,
Chulalongkorn University, Bangkok 10330 Thailand

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From: "John R. Nash" <[email-masked]>
Date: Thu, 12 Dec 1996 10:35:25 -0600

>to do so (if possible with the programs I have) ?

F. Weinhold's Natural Bond Order (NBO) calculation available with G92 (and
G94) will calculate bond orders (and do decomposition of bonds into "ionic"
and "covalent" parts if requested).  Check the manual for details, but at
its simplest, you just put "POP=NBO" in the route card and $NBO $END at the
end of the input file.  This gives the default NBO analysis, including bond
orders.

-==-John R. Nash-==[email-masked]==-UW-Madison Chem. Dept-==-
                 --- "When in doubt, roll!" ---