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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‐FCHCHF and ofgauche‐ andan

 

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