Dispersed Fluorescence Spectra of 1H- and 1D-Indazole

Abstract

Abstract Dispersed fluorescence (DF) spectra of jet-cooled indazole (Ia-h) and its singly-deuterated isotopologue (Ia-d) were recorded following excitation of the origin band of the S 1(1 A´) ← S 0(1 A´) electronic transition. The spectra were analyzed and assigned with the help of vibrational frequency calculations by density functional theory (DFT) at the TPSS/aug-cc-pVTZ level. The calculated and measured S 0 state vibrations are in agreement within ≤ 3%. The obtained results for the two Ia monomers form the basis for an analysis of the electronic spectra of the hydrogen-bonded dimers Ia2-hh, Ia2-dd and Ia2-hd and a determination of the exciton splitting in the dimer in a forthcoming paper.