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The ground-state electronic properties of cation and anion radicals of heptafulvalene, pentafulvalene and triafulvalene

✍ Scribed by A. Toyota; T. Nakajima

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
242 KB
Volume
6
Category
Article
ISSN
0009-2614

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✦ Synopsis

The energetically most favorable C nuclear arrangements of cation and anion radicals of heptafulvalene, I, pmqtafulvalene. II, and triafulvalene. III, are calctited using the open-shell SCF bf0 method in conjuxtion with the variable bond length technique. The molecular qmmetry groups for anion radicals of I and EI and the cation radical of II are predicted to be Czv, while those for cation radicals of I and III and the anion radical of II are found to be D2h. Calculated

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