Dotsenko, Gleb
- Lomonosov Moscow State University
Abstract
Quantum-mechanical calculations of optimized structures, harmonic force fields, and vibrational spectra were performed for 10 L-glutamic acid conformers. The vibrational spectra were interpreted using B3LYP/6-31+G** calculations for the stablest conformer. Satisfactory agreement between the experimental and theoretical data was obtained. Vibrational frequency shifts caused by isotopic substitution of various types in the L-glutamic acid molecule were analyzed taking into account the conformational structure and the influence of water medium and molecule ionization. Isotopic tags are suggested that can be used in biochemical studies taking into account their special characteristics.
Published in
Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii
2010, volume: 84, number: 7, pages: 1182-1193
SLU Authors
UKÄ Subject classification
Theoretical Chemistry
Publication identifier
- DOI: https://doi.org/10.1134/S0036024410070186
Permanent link to this page (URI)
https://res.slu.se/id/publ/84266