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Ab initio and molecular mechanics (MM3) calculations on alkyl- and arylboronic acids (1998)

Chen, Xiannong ; Liang, Guyan ; Whitmire, David ; [et al.]

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 11 (1998), S. 378-386

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ISSN: 0894-3230

Keywords: alkylboronic acids ; arylboronic acids ; ab initio ; MM3 ; molecular mechanics ; force field parameters ; Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: 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.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

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