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MM3 parameterization for the BN dative bond

✍ Scribed by Luke Fisher; Thomas Holme

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 181 KB
Volume: 22
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.1054

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✦ Synopsis

Abstract

A number of compounds that contain the BN dative bond have been found to exhibit intriguing physiological activities. Although there is no proven mechanism for this activity, one hypothesis is that some form of borane transfer reaction occurs. In this scenario, the BN dative bond within the small molecule, putative pharmacore breaks, and the borane forms a new dative bond with a Lewis base site on some critical protein. For this hypothesis to be investigated further from a computational perspective, an improved MM3 parameter set for tetravalent Btetravalent N bonds has been developed and is reported here. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 913–922, 2001

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