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MM3 parameterization for the BN dative bond
Author(s) -
Fisher Luke,
Holme Thomas
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1054
Subject(s) - dative case , borane , chemistry , computational chemistry , organic chemistry , philosophy , catalysis , linguistics
Abstract A number of compounds that contain the BN 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 BN 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 Btetravalent N bonds has been developed and is reported here. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 913–922, 2001