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The lower valence states of linear polyenes: Locations and identifications
Author(s) -
Mc Diarmid Ruth
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290425
Subject(s) - valence (chemistry) , chemistry , molecule , atomic physics , computational chemistry , physics , molecular physics , organic chemistry
The experimental transition energy to the valence A g state of butadiene is used to validate a subset of the theoretical calculations that have been carried out on this molecule. The validated calculated A g transition energies of these calculations are then compared with the experimental B u transition energies to determine the relative state ordering in isolated, unsubstituted butadiene, hexatriene, and octatetraene. The A g origins are concluded to lie below the B u origins for all polyenes except butadiene. Experimental confirmation of this conclusion is presented. The extreme breadth of the A g transition, 1.0 eV, is noted. Some possible implications of this breadth are discussed.