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Structure and conformation of 1,4-dihydrobenzene, 1,4-dihydronaphthalene, and 9,10-dihydroanthracene. A theoretical study

โœ Scribed by Lipkowitz, Kenny B.; Rabideau, Peter W.; Raber, Douglas J.; Schleyer, Paul V.; Kos, Alexander J.; Kahn, Richard A.; Hardee, Linda E.


Book ID
119942207
Publisher
American Chemical Society
Year
1982
Tongue
English
Weight
478 KB
Volume
47
Category
Article
ISSN
0022-3263

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A single molecule and crystal state conf
โœ A. Sygula; T.A. Holak ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› Elsevier Science ๐ŸŒ French โš– 240 KB

Results from MNDO and CCFF/pI+MCA calculations predict the boat-shaped conformation of 9,lO-dihydroanthracene to be of lowest potential energy in both the gaseous phase and the solid state. Entropy contribution favors further the boat-shaped conformation over the planar form. The conformational ana