Structure and hydrogen bond vibrations of the jet-cooled 1:1 complex between 7-azaindole and formamide: a laser-induced fluorescence spectroscopy study

Hazra, Montu K. ; Mukherjee, Moitrayee ; Goswami, Debabrata ; Chakraborty, Tapas (2011) Structure and hydrogen bond vibrations of the jet-cooled 1:1 complex between 7-azaindole and formamide: a laser-induced fluorescence spectroscopy study Chemical Physics Letters, 503 (4-6). pp. 203-209. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/j.cplett.2011.01.019

Abstract

Laser-induced fluorescence spectra of 7-azaindole⋯formamide complex are measured in a supersonic free jet expansion. Calculation at MP2/6-311++G∗∗ level predicts a cyclic doubly hydrogen-bonded structure for the complex is favoured most in the ground state. The complex emits only UV fluorescence from the locally excited state and tautomerization is inhibited under the jet-cooled environment. This photophysical behavior is consistent with the predictions of CIS/6-311++G∗∗ and TDDFT/6-311++G∗∗ calculations. The low-frequency bands in the fluorescence spectra are assigned to different hydrogen bond modes of the complex, and the spectra reveal signatures of mixing between inter- and intra-molecular vibrational modes in the excited state.

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ID Code:100345
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