Jump to main content
Jump to site search

Issue 20, 2009
Previous Article Next Article

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

Author affiliations

Abstract

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 NH-, NH2-, CO- and OH-stretching and COH-bending vibrations of the most stable tryptophan conformations have been probed using simple one- and two-dimensional anharmonic Hamiltonians and potential energy functions evaluated by means of the standard RI-MP2, CCSD(T) and DFT-D quantum chemical procedures. Although strongly dependent on the procedure used, the calculated vibrational spectral patterns have been found to be in a robust one-to-one 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.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 07 Jan 2009, accepted on 17 Feb 2009 and first published on 12 Mar 2009


Article type: Paper
DOI: 10.1039/B823373J
Citation: Phys. Chem. Chem. Phys., 2009,11, 3921-3926
  •   Request permissions

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

    M. Kabeláč, P. Hobza and V. Špirko, Phys. Chem. Chem. Phys., 2009, 11, 3921
    DOI: 10.1039/B823373J

Search articles by author

Spotlight

Advertisements