Conformations and hydration of halopropionic acids studied by molecular dynamics and Raman optical activity

0581575 - ÚOCHB 2025 RIV GB eng J - Článek v odborném periodiku
Berešová, Marie - Bufka, Jiří - Šafařík, Martin - Bouř, Petr - Šebestík, Jaroslav
Conformations and hydration of halopropionic acids studied by molecular dynamics and Raman optical activity.
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. Roč. 309, March (2024), č. článku 123852. ISSN 1386-1425. E-ISSN 1873-3557
Grant CEP: GA ČR(CZ) GA22-04669S
Výzkumná infrastruktura: e-INFRA CZ - 90140
Institucionální podpora: RVO:61388963
Klíčová slova: chiral halocompounds * raman optical activity (ROA) * density functional theory (DFT) * solvation effects
Impakt faktor: 4.4, rok: 2022
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.saa.2024.123852

Chiral 2-halopropionic acids and their derivatives were synthesized and their properties studied computationally using Raman and Raman optical activity (ROA) spectroscopy. For neat acids present as liquids small amount of water led to significant changes in the spectra, resulting even to flipping of some ROA band signs. We find this interesting for the role water plays in interpretation of vibrational optical activity spectra of biomolecules. Analysis of the results shows that when the water is present, it can change ROA band signs due to the changes in acidobasic equilibrium. Corresponding esters without acidic hydrogens do not exhibit such effects.
Trvalý link: https://hdl.handle.net/11104/0349676