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Molecular mechanics of organic halides. III. Fluorinated olefins

✍ Scribed by A. Y. Meyer

Book ID
102878117
Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
572 KB
Volume
1
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 β€œclassical” strains alone (skeletal, nonbonded, electrostatic) cannot account for energy relationships. The discussion is supplemented by a semiempirical quantum chemical comparison of cis‐ and trans‐FCHο£ΎCHF and of gauche‐ and anti‐FCH~2~CH~2~F.

πŸ“œ SIMILAR VOLUMES

Molecular mechanics of organic halides.
Molecular mechanics of organic halides. V. Conformational equilibria in solution
✍ A. Y. Meyer πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 701 KB

## Abstract With a view of using data on solutions and liquids for parameter fitting in molecular mechanical force fields, Abraham's theory of solvation is incorporated in the force field procedure. Geometries and bond moments are estimated internally, partial account being taken of bond–bond induc