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

Glukhovtsev M, Schleyer P, van Eikema Hommes N, Minkin V (1993)

Publication Status: Published

Publication Type: Journal article

Publication year: 1993

Journal

Chemical Physics Letters Elsevier

Publisher: Elsevier

Book Volume: 205

Pages Range: 529-534

Journal Issue: 6

DOI: 10.1016/0009-2614(93)80008-D

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.

Authors with CRIS profile

Paul Schleyer Naturwissenschaftliche Fakultät Nicolaas van Eikema Hommes Computer-Chemie-Centrum

Involved external institutions

Rostov State University RU Russian Federation (RU)

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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