Quantum-Chemical Modeling of Interaction between the Most Stable Methylamine-Pyridoxal-5'-Phosphate Tautomers and Water: Structure and Properties of Monohydrates and DihydratesстатьяИсследовательская статья
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Дата последнего поиска статьи во внешних источниках: 25 ноября 2020 г.
Аннотация:Abstract—The most stable conformers of three tautomeric Schiff bases of methylamine-pyridoxal-5-phosphate(enol, ketoionic, and zwitterionic) and their monohydrates and dehydrates are calculated at the B3LYP/6-31G** and BVP86/TZVP levels of theory. The optimized structures, harmonic force fields, and мшикфешщтфдfrequencies are obtained. The штадгутсу ща macrohydration щт the conformational composition oftautomers is studied using the polarized continuum model. The vertical ionization утукпшуы of the most stable monohydrates and dihydrates of methylamine-pyridoxal-5'-phosphate tautomers are calculated. Theeffect ща macrohydration and microhydration have on the structure, spectra, and energies of vertical ionization of the monohydrates and dihydrates of methylamine-pyridoxal-5-phosphate tautomers is discussed.