Substituent effects on the geometries of prismanes

Document Type

Article

Publication Date

1-1-1988

Abstract

Ab initio molecular orbital calculations using the 321G basis set provide good approximations of the experimental geometries of substituted strained organic molecules. A series of disubstituted prismanes have been calculated at this level and the effects of substituents upon geometries rationalized in terms of the molecular orbitals of the parent molecule. The results are compared with four experimental structures. Evidence is presented which indicates that prismane conjugates more strongly with π-accepting substituents than does cyclopropane, consistent with earlier predictions. Brief comparison is made with the quadricyclane (homoprismane) series. © 1988.

Identifier

45549110905 (Scopus)

Publication Title

Journal of Molecular Structure THEOCHEM

External Full Text Location

https://doi.org/10.1016/0166-1280(88)80381-6

ISSN

01661280

First Page

89

Last Page

99

Issue

C

Volume

163

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