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Ab initio and molecular mechanics (MM3) calculations on alkyl- and arylboronic acids

✍ Scribed by Xiannong Chen; Guyan Liang; David Whitmire; J. Phillip Bowen

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 110 KB
Volume: 11
Category: Article
ISSN: 0894-3230
DOI: 10.1002/(sici)1099-1395(199806)11:6<378::aid-poc987>3.0.co;2-5

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✦ Synopsis

The boronic acid functional group has been incorporated into various biologically important compounds. In order to study this class of compounds better with molecular mechanics, five alkyl-and arylboronic acids were calculated using ab initio methods (Spartan) at the RHF/6-31G * level. MM3 force field parameters were developed based on the theoretically calculated geometries, vibrational spectra, and torsional profiles.

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