The 000 band of the 283-nm system of 4-azabenzimidazole has been analyzed by computer simulation of its rotational contour to establish the character of the S1-S0 electronic transition. The 000 band has been shown to be an A B hybrid with an intensity ratio B A = 0.15, so the S1-S0 system can be assigned as A ̃1A′(π*-π)- X ̃1A′. Since the 000 band of the 289-nm system for 7-azaindole has also been shown to be of the same type (K. H. Hassan and J. M. Hollas, J. Mol. Spectrosc. 138, 398-412 (1989)), we conclude that the addition of an extra nitrogen in 4-azabenzimidazole does not change the nature of the first singlet electronic transition. © 1991.
Cane' E., Trombetti A. (1991). Assignment of the 283-nm absorption spectrum of 4-azabenzimidazole as π*-π by rotational band contour analysis. JOURNAL OF MOLECULAR SPECTROSCOPY, 148(1), 123-127 [10.1016/0022-2852(91)90041-8].
Assignment of the 283-nm absorption spectrum of 4-azabenzimidazole as π*-π by rotational band contour analysis
Cane' E.Primo
;Trombetti A.
Ultimo
1991
Abstract
The 000 band of the 283-nm system of 4-azabenzimidazole has been analyzed by computer simulation of its rotational contour to establish the character of the S1-S0 electronic transition. The 000 band has been shown to be an A B hybrid with an intensity ratio B A = 0.15, so the S1-S0 system can be assigned as A ̃1A′(π*-π)- X ̃1A′. Since the 000 band of the 289-nm system for 7-azaindole has also been shown to be of the same type (K. H. Hassan and J. M. Hollas, J. Mol. Spectrosc. 138, 398-412 (1989)), we conclude that the addition of an extra nitrogen in 4-azabenzimidazole does not change the nature of the first singlet electronic transition. © 1991.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
