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Force field parameterization for the 4‐fluorophenyl group
Author(s) -
Gregory D. H.,
Gerig J. T.
Publication year - 1989
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.540100512
Subject(s) - force field (fiction) , van der waals force , fluorine , intermolecular force , molecular orbital , chemistry , group (periodic table) , computational chemistry , ring (chemistry) , field (mathematics) , atom (system on chip) , molecular physics , atomic physics , molecule , physics , quantum mechanics , mathematics , organic chemistry , computer science , pure mathematics , embedded system
Empirical intermolecular force field parameters for the fluorine atom of the 4‐fluorophenyl group have been generated for use in molecular mechanics programs. Partial charges on the ring system were obtained by Mulliken population analysis of wave functions generated by molecular orbital calculations in the STO‐3G approximation. Fluorine van der Waals parameters were obtained by non‐linear least‐squares fitting of crystallographic data following the procedure of Hagler and Lifson. The parameters developed are compared to fluorine parameters reported previously.