Molecular mechanics of organic halides. III. Fluorinated olefins
作者:
A. Y. Meyer,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1980)
卷期:
Volume 1,
issue 2
页码: 111-117
ISSN:0192-8651
年代: 1980
DOI:10.1002/jcc.540010202
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractA 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 ofcis‐ andtrans‐FCHCHF and ofgauche‐ andan
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