The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies

0327979 - ÚOCHB 2010 RIV GB eng J - Článek v odborném periodiku
Kabeláč, Martin - Hobza, Pavel - Špirko, Vladimír
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies.
Physical Chemistry Chemical Physics. Roč. 11, č. 20 (2009), s. 3921-3926. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA AV ČR IAA400550511; GA AV ČR IAA400550808; GA ČR GA203/06/0420; GA MŠMT LC512
Grant ostatní: GA ČR(CZ) GA203/06/0738
Program: GA
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: tryptophan * anharmonicity * harmonic frequencies * ab initio
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.116, rok: 2009

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.
Trvalý link: http://hdl.handle.net/11104/0174399