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Isomers of C78. Competition between electronic and steric factors

✍ Scribed by Krishnan Raghavachari; Celeste McMichael Rohlfing

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
480 KB
Volume
208
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio Hartree-Fock ( 3-2 1G and 6-3 1 G*( 5d) ) calculations on the structures and stabilities of the low-energy isomers of C,s 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 ( Czv, C;,, and D3) seen in two different experiments can be understood in terms of competition between these two opposing effects.

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