3,3'-Bicyclopropenyl: Evidence for Novel Long-Range Conjugation of π Orbitals

Authors

Arthur Greenberg, New Jersey Institute of Technology
Joel F. Liebman, University of Maryland, Baltimore County (UMBC)

Document Type

Article

Publication Date

1-1-1981

Abstract

Ab initio calculations employing the ST0-3G and 4-31G basis sets indicate that 3,3'-bicyclopropenyl is the highest energy accessible (CH)6. The calculations indicate the presence of long-range interactions between the two π systems of this molecule, and the predictions are supported by photoelectron spectroscopy data. Calculational studies of model compounds are included, and the origin of the electronic effect of 3,3'-bicyclopropenyl is discussed in light of the electronic distribution in cyclopropene. © 1981, American Chemical Society. All rights reserved.

Identifier

0002080188 (Scopus)

Publication Title

Journal of the American Chemical Society

External Full Text Location

https://doi.org/10.1021/ja00391a010

e-ISSN

15205126

ISSN

00027863

First Page

44

Last Page

48

Issue

1

Volume

103

Recommended Citation

Greenberg, Arthur and Liebman, Joel F., "3,3'-Bicyclopropenyl: Evidence for Novel Long-Range Conjugation of π Orbitals" (1981). Faculty Publications. 21391.
https://digitalcommons.njit.edu/fac_pubs/21391