Modeling vibrational spectra of indole in water

Autor:	T. G. Burova, V. I. Berezin, A. A. Yakovleva, G. N. Ten, V. I. Baranov
Rok vydání:	2010
Předmět:	Indole test Solvent Aqueous solution Chemistry Hydrogen bond Intermolecular force Physical chemistry Condensed Matter Physics Photochemistry Spectroscopy Vibrational spectra
Zdroj:	Journal of Applied Spectroscopy. 77:502-509
ISSN:	1573-8647 0021-9037
DOI:	10.1007/s10812-010-9360-2
Popis:	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).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::15b6db799df892885ffabe40c4ab6ac9 https://doi.org/10.1007/s10812-010-9360-2 Zobrazit plný text záznamu Plný text ve formátu PDF