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Fulvenones and isoelectronic diazocyclopolyenes: theoretical studies of structures and stabilization

✍ Scribed by McAllister, Michael A.; Tidwell, Thomas T.

Book ID
120011875
Publisher
American Chemical Society
Year
1992
Tongue
English
Weight
739 KB
Volume
114
Category
Article
ISSN
0002-7863

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Theoretical study on the stability and t
Theoretical study on the stability and the structure
✍ S. Yamabe; K. Hirao; K. Kitaura πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 243 KB

The structure of Hh(n = 3,5,7,9,11) is determined from ab initio MO cakukxtions. The result for Hi(n = 5, 7,9) obtained by energy optimization in the 4-31G and 4-31G f p basis sets is reasonably eup!ained in terms of a charge-transfer interaction from Hz to Hi\_2 site. The orientation of Hz toward t