On the π–π* spectra of 1-phenylbutadiene and 1-phenylhexatriene. A theoretical study including electron correlation
- 1 January 1981
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 77 (9) , 1715-1719
- https://doi.org/10.1039/f29817701715
Abstract
The π→π* spectra of 1-phenylbutadiene, 1-phenylhexatriene and, for comparison, styrene are calculated using the Pariser–Parr–Pople method with doubly and triply excited configurations included. The results are consistent with the available experimental data. In each case, the state corresponding to the 2 1Ag state of polyenes is calculated to be the third lowest excited state and to lie just above the state responsible for the “conjugation band”.Keywords
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