Complexes of hydrogen peroxide, the simplest chiral molecule, with L- and D- serine enantiomers and their clusters: MP2 and DFT calculations

Авторы: Borisov Yurii A., Kiselev Sergey S., Budnik Mikhayl I., Snegur Lubov V.
Журнал: Molecules
Год издания: 2024
Издательство: MDPI
Местоположение издательства: Basel, Switzerland
DOI: 10.3390/molecules29163955
Аннотация: The potential energy surfaces (PES) of transitions between enantiomers of the simplest chiral hydrogen peroxide molecule in the gas phase and in aqueous solution have been studied on the basis of quantum chemical calculations using the Møller-Plesset perturbation theory method MP2/aug-cc-pVDZ. The activation energies of such transitions have been determined. The interactions of each of the enantiomers of hydrogen peroxide (P, M) with L- and D-serine enantiomers have been analysed by methods of energy functional of electron density (DFT b97xd/6-311+G**, B3Lyp/6-311+G**, B3P86/6-311+G**, M06/6-311+G**). It is shown that L-serine and clusters of L-serine bind more strongly to the hydrogen peroxide molecule in the gas phase and in aqueous solution compared to the D-enantiomers. Circular dichroism (CD) spectra have been simulated for all the complexes studied.
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