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Are the C4v complexes of cyclobutadiene with CO, NO+, and CS minima?

✍ Scribed by Mikhail N. Glukhovtsev; Paul von R. Schleyer; Nicolaas J.R. van E. Hommes; Vladimir I. Minkin

Book ID: 103035026
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 400 KB
Volume: 205
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)80008-d

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✦ Synopsis

While the C,, pyramidal structures of the cyclobutadiene-CO and cyclobutadiene-NO+ complexes are second-order sadd& points rather than minima, the pyramidal C,, cyclobutadiene-CS complex is a minimum due to stronger interactions of the e: orbitals of the CS fragment with the cyclobutadiene es morbitals. However, the isomerization barrier of this complex into bicyclo[2.l.O]pententhione, only 0.5 kcal/mol at MP2/6-31G*//MP2/6-31G*+ZPE(HF/6_31G*), disappears at higher levels. This C," C.,H,CS complex is unlikely to be a viable candidate for experimental observation as an isolated entity.

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