Premium
Molecular mechanics of organic halides. III. Fluorinated olefins
Author(s) -
Meyer A. Y.
Publication year - 1980
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.540010202
Subject(s) - molecular mechanics , conformational isomerism , dipole , force field (fiction) , atomic charge , computational chemistry , chemistry , halide , quantum chemical , field (mathematics) , chemical physics , molecular dynamics , molecule , physics , organic chemistry , quantum mechanics , mathematics , pure mathematics
Abstract A molecular mechanical force field for fluorinated ethylenes and propylenes is described. The field computes geometries, dipole moments, and energy differences between isomers and rotamers. Component analysis indicates that “classical” strains alone (skeletal, nonbonded, electrostatic) cannot account for energy relationships. The discussion is supplemented by a semiempirical quantum chemical comparison of cis ‐ and trans ‐FCHCHF and of gauche ‐ and anti ‐FCH 2 CH 2 F.