Published July 2010
| Version v1
Journal article
Modeling vibrational spectra of indole in water
- 1. N.G. Cheryshevskii Saratov state univ., Saratov (Russian Federation)
- 2. V.I. Venadsky inst. of geochemistry and analitical chemistry, Moscow (Russian Federation)
Description
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). (authors)
Additional details
Additional titles
- Original title (Russian)
- Моделирование колебательных спектров водного раствора индола
Publishing Information
- Journal Title
- Zhurnal Prikladnoj Spektroskopii
- Journal Volume
- 77
- Journal Issue
- 4
- Journal Page Range
- p. 542-549
- ISSN
- 0514-7506
INIS
- Country of Publication
- Belarus
- Country of Input or Organization
- Belarus
- INIS RN
- 42105995
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- AQUEOUS SOLUTIONS; HYDROGEN; INDOLES; INTERACTIONS; INTERMOLECULAR FORCES; LATTICE VIBRATIONS; SIMULATION; SPECTRA
- Descriptors DEC
- AROMATICS; AZAARENES; AZOLES; DISPERSIONS; ELEMENTS; HETEROCYCLIC COMPOUNDS; HOMOGENEOUS MIXTURES; MIXTURES; NONMETALS; ORGANIC COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; PYRROLES; SOLUTIONS
Optional Information
- Notes
- 14 refs., 3 tabs., 2 figs.