Subject: semi-empirical calcs on phosphorus compounds

From: [email-masked] (Thomas R. Cundari)
Date: Tue, 06 Feb 1996 07:58:49 -0600

Hi,

Does anyone have any experience applying semiempirical methods (AM1 or PM3) to
phosphine oxides (O=P(alkyl)3), or their phosphate analogues
(O=P(O-alkyl)3)?  I searched MedLine
and a few other electronic databases and couldn't find any refs that looked
appropriate.
Based on a few calcs, it looks like AM1 predicts P-C bonds too short, while
PM3 gives P-O bonds
which are too long.  Any pertinent refs to semiempirical calcs on
organophosphorus compounds would be most welcome.

Tom

Tom Cundari
Associate Professor
Department of Chemistry
University of Memphis   (under T in the ACS Grad Directory!)
Memphis, TN 38152
phone: 901-678-2629
FAX: 901-678-3447
e-mail:[email-masked]
http://www.chem.memphis.edu/umchem.html
See (WWW page: http://www.tc.cornell.edu:80/er94/ff04fall/ff04chem.html)
for more info about research in the Cundari group