Theoretical and experimental analyses of optical transitions of nitrobenzoxadiazole (NBD) derivatives
1993; Elsevier BV; Volume: 70; Issue: 1 Linguagem: Inglês
10.1016/1010-6030(93)80008-w
ISSN1873-2666
AutoresP. Alison Paprica, N. Colin Baird, Nils O. Petersen,
Tópico(s)Luminescence and Fluorescent Materials
ResumoSeveral nitrobenzoxadiazole (NBD) derivatives were synthesized using nitrobenzoxadiazole chloride as the starting material. The UV absorption maxima of the compounds were obtained experimentally and compared with predicted values from STO-3G ab initio CIS (configuration interaction with single excitation) calculations and Pariser—Pople—Parr (PPP) calculations. It was found that there was good agreement between the experimental and PPP-calculated λmax values, which implies that the permanent and transition dipole moments calculated by the PPP method are also meaningful. These dipole moments of NBD derivatives are significant because a knowledge of their magnitude and orientation improves the utility of NBD derivatives in fluorescence depolarization and energy transfer experiments.
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