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Internal rotation in CXYZ-CX'Y'Z' molecules

โœ Scribed by Yu. G. Papulov


Publisher
SP MAIK Nauka/Interperiodica
Year
1967
Tongue
English
Weight
182 KB
Volume
7
Category
Article
ISSN
0022-4766

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Internal rotation in conjugated molecule
โœ Martin Head-Gordon; John A. Pople ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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