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Small imines and oximes as model compounds in the optimization of a consistent force field potential energy function
Author(s) -
Huige C. J. M.,
Hezemans A. M. F.,
Rasmussen Kjeld
Publication year - 1987
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.540080303
Subject(s) - force field (fiction) , oxime , potential energy , computational chemistry , function (biology) , field (mathematics) , energy (signal processing) , energy minimization , molecular mechanics , force constant , chemistry , statistical physics , physics , atomic physics , quantum mechanics , molecule , molecular dynamics , mathematics , organic chemistry , pure mathematics , evolutionary biology , biology
Parameters have been optimized for a potential energy function to be used in molecular mechanics calculations of small imines as a preliminary step to calculations on larger systems. A consistent force field (CFF) program was used, and a new damping algorithm due to Sundius was introduced in the optimization procedure. Optimization of parameters has been done on structural and vibrational data of five small imines and one oxime. The quality of the derived potential energy function is examined by calculations on larger oximes.