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

0581575 - ÚOCHB 2025 RIV GB eng J - Journal Article
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
R&D Projects: GA ČR(CZ) GA22-04669S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : chiral halocompounds * raman optical activity (ROA) * density functional theory (DFT) * solvation effects
Impact factor: 4.4, year: 2022
Method of publishing: Limited access
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.
Permanent Link: https://hdl.handle.net/11104/0349676