Modeling vibrational spectra of indole in water

G. N. Ten,A. A. Yakovleva,T. G. Burova,V. I. Berezin,V. I. Baranov

Journal of Applied Spectroscopy（2010）

Cited 7|Views7

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Abstract

Vibrational spectra of indole in the isolated state and in aqueous solution have been calculated using a B3LYP/6-311++G(d, p) method. The influence of water as a solvent on vibrational spectra of indole was examined with due regard for intermolecular interactions (SCRF method) and explicit consideration of the effect of hydrogen bonds (1:1 indole:water complex).

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Key words

indole,vibrational spectra,hydrogen bond

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