Journal article


ARE THE C4V COMPLEXES OF CYCLOBUTADIENE WITH CO, NO+, AND CS MINIMA


Publication Details
Author(s): Glukhovtsev M, Schleyer P, van Eikema Hommes N, Minkin V
Publisher: Elsevier
Publication year: 1993
Volume: 205
Journal issue: 6
Pages range: 529-534
ISSN: 0009-2614

Abstract

While the C4v pyramidal structures of the cyclobutadiene-CO and cyclobutadiene-NO+ complexes are second-order saddle points rather than minima, the pyramidal C4v cyclobutadiene-CS complex is a minimum due to stronger interactions of the e(pi)* orbitals of the CS fragment with the cyclobutadiene e(g) pi-orbitals. However, the isomerization barrier of this complex into bicyclo[2.1.0]pententhione, only 0.5 kcal/mol at MP2/6-31G*//MP2/6-31G*+ZPE(HF/6-31G*), disappears at higher levels. This C4v C4H4CS complex is unlikely to be a viable candidate for experimental observation as an isolated entity.



How to cite
APA: Glukhovtsev, M., Schleyer, P., van Eikema Hommes, N., & Minkin, V. (1993). ARE THE C4V COMPLEXES OF CYCLOBUTADIENE WITH CO, NO+, AND CS MINIMA. Chemical Physics Letters, 205(6), 529-534. https://dx.doi.org/10.1016/0009-2614(93)80008-D

MLA: Glukhovtsev, Mikhail, et al. "ARE THE C4V COMPLEXES OF CYCLOBUTADIENE WITH CO, NO+, AND CS MINIMA." Chemical Physics Letters 205.6 (1993): 529-534.

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