AB-INITIO AND MOLECULAR MECHANICS (MM3) CALCULATIONS ON ALKYLBORONIC AND ARYLBORONIC ACIDS

Authors
CHEN XN LIANG GY WHITMIRE D BOWEN JP
Citation
Xn. Chen et al., AB-INITIO AND MOLECULAR MECHANICS (MM3) CALCULATIONS ON ALKYLBORONIC AND ARYLBORONIC ACIDS, Journal of physical organic chemistry, 11(6), 1998, pp. 378-386
Citations number
21
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Journal of physical organic chemistry → ACNP
ISSN journal
08943230
Volume
11
Issue
6
Year of publication
1998
Pages
378 - 386
Database
ISI
SICI code
0894-3230(1998)11:6<378:AAMM(C>2.0.ZU;2-U
Abstract
The boronic acid functional group has been incorporated into various b iologically important compounds. In order to study this class of compo unds better with molecular mechanics, five alkyl- and arylboronic acid s were calculated using ab initio methods (Spartan) at the RHF/6-31G level. MM3 force field parameters were developed based on the theoreti cally calculated geometries, vibrational spectra, and torsional profil es. (C) 1998 John Wiley & Sons, Ltd.