Number of the records: 1
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies
- 1.
SYSNO ASEP 0327979 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies Author(s) Kabeláč, Martin (UOCHB-X)
Hobza, Pavel (UOCHB-X) RID, ORCID
Špirko, Vladimír (UOCHB-X) ORCIDNumber of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 11, č. 20 (2009), s. 3921-3926Number of pages 6 s. Language eng - English Country GB - United Kingdom Keywords tryptophan ; anharmonicity ; harmonic frequencies ; ab initio Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400550511 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA400550808 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GA203/06/0420 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000266065400014 DOI 10.1039/b823373j Annotation To gain insight into the prospects for a few-dimensional ab initio quantum-mechanical description of the vibrational motions of conformationally flexible molecular systems, the characteristic stretching vibrations of the most stable tryptophan conformations have been probed using simple one- and two-dimensional anharmonic Hamiltonians and potential energy functions evaluated by quantum chemical procedures. The calculated vibrational spectral patterns have been found to be in a robust harmony with their experimental counterparts, thus proving the adequacy of the theory used for the reliable assignment of the experimental data. Therefore, the approach appears to be a suitable tool for assigning the vibrational probing modes even of systems which are too large to be tractable by the standard normal-coordinate analysis. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2010
Number of the records: 1