An INDO-MO study of the spectral properties and transannular interaction in [6]-helicene

Deb, B. M. ; Kavu, Geetharani (1980) An INDO-MO study of the spectral properties and transannular interaction in [6]-helicene Canadian Journal of Chemistry, 58 (3). pp. 258-262. ISSN 0008-4042

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Related URL: http://dx.doi.org/10.1139/v80-042

Abstract

The INDO-MO calculations on [6]-helicene reported here enable one to classify the four HOMO's as predominantly π, in contrast to other occupied MO's. A linear adjustment of these four HOMO's correlates well with the experimental photoelectron and optical spectra. Viewed through Mulliken's overlap population between overlapping rings, the transannular interaction in [6]-helicene appears to be unfavourable and therefore minimised. The use of a skeleton representation of the molecule is considered and found inadvisable.

Item Type:Article
Source:Copyright of this article belongs to Canada Institute for Scientific and Technical Information.
ID Code:9262
Deposited On:29 Oct 2010 11:04
Last Modified:16 May 2016 19:05

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