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Ab initio and molecular mechanics (MM3) calculations on alkyl‐ and arylboronic acids
Author(s) -
Chen Xiang,
Liang Guyan,
Whitmire David,
Bowen J. Phillip
Publication year - 1998
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199806)11:6<378::aid-poc987>3.0.co;2-5
Subject(s) - chemistry , molecular mechanics , spartan , ab initio , force field (fiction) , computational chemistry , alkyl , organic chemistry , molecular dynamics , quantum mechanics , physics , field programmable gate array , computer science , computer hardware
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. © 1998 John Wiley & Sons, Ltd.