The 000 bands in the S1-S0 electronic absorption systems of lH-benzotriazole at 286 nm and of 1,2,4-triazolo[l,5-a]pyrimidine at 315 nm have been analyzed by computer simulation of their rotational contours. The results have shown that the benzotriazole hand is an almost pure type-B band, while in the case of 1,2,4-triazolo[l,5-a] pyrimidine it is a pure type-A band, so each S1-S0 electronic system is assigned as Ã1A′(ππ*)-X̃1A′. In both of these molecules, the transition moment is in the molecular plane, almost parallel to the b-inertial axis in benzotriazole. while it is parallel to the a-inertial axis in 1,2,4-triazolo[1,5-a]pyrimidine. Since the S1-S0 transitions in the indole derivatives previously analyzed were shown to be π*-π, it seems likely that the nature of the S1-S0 electronic transition is the same in all the molecules of this kind. © 1993 Academic Press, Inc.

Cane' E., Trombetti A., Velino B. (1993). Assignment of the S1-S0 Electronic Absorption Spectra of 1H-Benzotriazole and of 1,2,4-Triazolo[1,5-a]Pyrimidine as π*-π by Rotational Band Contour Analysis. JOURNAL OF MOLECULAR SPECTROSCOPY, 158(2), 399-408 [10.1006/jmsp.1993.1084].

Assignment of the S1-S0 Electronic Absorption Spectra of 1H-Benzotriazole and of 1,2,4-Triazolo[1,5-a]Pyrimidine as π*-π by Rotational Band Contour Analysis

Cane' E.
Primo
;
Trombetti A.
Secondo
;
Velino B.
Ultimo
1993

Abstract

The 000 bands in the S1-S0 electronic absorption systems of lH-benzotriazole at 286 nm and of 1,2,4-triazolo[l,5-a]pyrimidine at 315 nm have been analyzed by computer simulation of their rotational contours. The results have shown that the benzotriazole hand is an almost pure type-B band, while in the case of 1,2,4-triazolo[l,5-a] pyrimidine it is a pure type-A band, so each S1-S0 electronic system is assigned as Ã1A′(ππ*)-X̃1A′. In both of these molecules, the transition moment is in the molecular plane, almost parallel to the b-inertial axis in benzotriazole. while it is parallel to the a-inertial axis in 1,2,4-triazolo[1,5-a]pyrimidine. Since the S1-S0 transitions in the indole derivatives previously analyzed were shown to be π*-π, it seems likely that the nature of the S1-S0 electronic transition is the same in all the molecules of this kind. © 1993 Academic Press, Inc.
1993
Cane' E., Trombetti A., Velino B. (1993). Assignment of the S1-S0 Electronic Absorption Spectra of 1H-Benzotriazole and of 1,2,4-Triazolo[1,5-a]Pyrimidine as π*-π by Rotational Band Contour Analysis. JOURNAL OF MOLECULAR SPECTROSCOPY, 158(2), 399-408 [10.1006/jmsp.1993.1084].
Cane' E.; Trombetti A.; Velino B.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/921118
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