the π-electronic structure and spectra of the p-polyphenyls

This paper reports Pariser-Parr-Pople (PPP) type calculations on the polyphenyl series. It is found that series limits exist for the ionization potential and the p-band of the electronic spectrum. Studies on members of the series with non-planar geometry indicate that the most stable conformation in...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1991-05, Vol.230, p.235-245
Main Authors: Bofinger, Neville D., Peacock, Thomas E.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)
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Summary:This paper reports Pariser-Parr-Pople (PPP) type calculations on the polyphenyl series. It is found that series limits exist for the ionization potential and the p-band of the electronic spectrum. Studies on members of the series with non-planar geometry indicate that the most stable conformation in the isolated molecule is that in which the neighbouring rings are oriented at about 50° to each other.
ISSN:0166-1280
1872-7999
DOI:10.1016/0166-1280(91)85182-7