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Heterocyclic Analogues of Cyclohexene: Theoretical Studies of the Molecular Structures and Ring-Inversion Processes

โœ Scribed by Shishkina, Svetlana V.; Shishkin, Oleg V.; Desenko, Sergey M.; Leszczynski, Jerzy


Book ID
126866388
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
209 KB
Volume
111
Category
Article
ISSN
1089-5639

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โœ Dennis S. Marynick ๐Ÿ“‚ Article ๐Ÿ“… 1980 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 251 KB

The structure and inversIon bamer of PL13 has been studied using ab uutlo SCI-CI calculations The Inversion potential is very flat, showmg a mirumum at a bond angle of = 102" and a bamer of =2 2 kcal/mole. The effects of basis set on the calculated bamer are dscussed. \* Ref. [l] includes references