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The stability of a bis-pyramidal D4h structure for the fulvalene dication

✍ Scribed by Robert M. Moriarty; Lian S. John; Bruce A. Luxon

Book ID
104220144
Publisher
Elsevier Science
Year
1983
Tongue
French
Weight
231 KB
Volume
24
Category
Article
ISSN
0040-4039

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## Abstract The dication C~2~H has been investigated by __ab initio__ molecular orbital theory. It is found to have a linear (__D__~∞__h__~), structure with a triplet (^3^Οƒ^βˆ’^~__g__~) ground state. Deprotonation to C~2~H^+^ is exothermic by 9.8 kcal/mol, but this process is hindered by a large barr