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Comment on "Internal rotation in conjugated molecules: substituted ethylenes and benzenes"

✍ Scribed by Meier, Robert J.


Book ID
111887899
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
185 KB
Volume
97
Category
Article
ISSN
0022-3654

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Internal rotation in conjugated molecule
✍ Martin Head-Gordon; John A. Pople πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 476 KB

Calculations of the barrier and associated one-dimensional torsional potential are reported for internal rotation of the nitro group in nitroethylene and nitrobenzene. In these conjugated molecules, inclusion of electron correlation is shown to be necessary for reliable barrier predictions, in contr

A PCILO Study of Conformation and Intern
✍ JΓΌrgen Gerhards; Tae-Kyu Ha; Xavier Perlia πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 German βš– 930 KB

## Abstract The effect of __KΓ©kulΓ©__ representation and hybrid function of O‐atoms in the PCILO‐CNDO framework of conformation and internal rotation in mono‐sub stituted benzenes Ph‐X (Xο£ΎNH~2~, OH, OCH~3~, CH~3~, CHO, NO~2~) is studied. Three variational criteria for the choice of the appropriate t