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Structures and stabilities of C6H3⨥6 isomers: an ab initio molecular orbital study

✍ Scribed by Wolfram Koch; Helmut Schwarz

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
279 KB
Volume
113
Category
Article
ISSN
0009-2614

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✦ Synopsis

The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ • • ion (1). The heat of formation of 1 Is estimated as AH~ = 1046 kcal mole . Although the C 6 H 6 • tons are thermodynamlcal-3+.

ly extremely unstable towards spontaneous disso ciation to CH~ + Cs H 2 + or H + and C 6 H 2 "+, the fact that C6 H6 • Is expertmentally accessible indicates that high barriers must prevent the trication from spontaneous dissociation.

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