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Isomers of C78. Competition between electronic and steric factors

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
208
Identifiers
DOI: 10.1016/0009-2614(93)87169-4

Abstract

Abstract Ab initio Hartree-Fock (3-21G and 6-31G*(5d) calculations on the structures and stabilities of the low-energy isomers of C 78 are reported. The energy ordering of the isomers can be interpreted in terms of two different physical effects: an electronic factor which maximizes the resonance stabilization energy and a steric factor which minimizes the strain energy. The nature of the three most stable isomers (C 2ν C′ 2ν and D 3 seen in two different experiments can be understood in terms of competition between these two opposing effects.

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