✦ LIBER ✦

An ab initio MO study of butalene

✍ Scribed by Katsuhisa Ohta; Toru Shima

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 266 KB
Volume: 217
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1368-q

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✦ Synopsis

Butalene as a structural isomer of pbenxyne has been studied by using an ab initio GVB wavefunction. The geometry of butalene, which is shown to be almost rectangular, is first optimized as a local minimum on the energy surface at the ab initio level. However, the energy barrier of conversion to p-benzyne is as small as 1.6 kcal/mol, and experimental isolation of butalene is predicted to be difftcult from a force-constant analysis.

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