Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadienes and Cyclooctatetraene: The Naked sp2-sp2 Bond

Abstract

The bond length of a carbon−carbon sp2−sp2 σ-bond without the perturbing effects of π-interactions has been estimated by high level calculations on two prototypical systems:  a 90°-twisted form of butadiene and the tub conformer of cyclooctatetraene. The former system yields a value of 1.4818 Å, considerably longer than previous estimates. The corresponding bond length in the latter is slightly shorter due to some π-electron delocalization.

Publisher

American Chemical Society

Publication Date

1-1-2008

Publication Title

Journal of Physical Chemistry A

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1021/jp7097334

Language

English

Format

text

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