Quantum-Chemical Modeling of Interaction between the Most Stable Methylamine-Pyridoxal-5'-Phosphate Tautomers and Water: Structure and Properties of Monohydrates and Dihydrates

Quantum chemical caculations of the most stable conformers of methylamine-pyridoxal-5-phosphate Schiff base three tautomeric (enol, keto, and zwitterionic) structures and their monohydrates and dihydrates have been carried out at the B3LYP/6-31+G**, M062X/6-31+G**, and BVP86/TZVP levels of theory. T...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2020-11, Vol.94 (11), p.2244-2249
Main Authors: Khorosheva, E. I., Sharapova, S. A., Kuramshina, G. M.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Continuum modeling
Imines
Ionization potentials
Physical Chemistry
Quantum chemistry
Structure of Matter and Quantum Chemistry
Tautomers
Vertical polarization
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Summary:Quantum chemical caculations of the most stable conformers of methylamine-pyridoxal-5-phosphate Schiff base three tautomeric (enol, keto, and zwitterionic) structures and their monohydrates and dihydrates have been carried out at the B3LYP/6-31+G**, M062X/6-31+G**, and BVP86/TZVP levels of theory. The optimized structures, harmonic force fields, and vibrational frequencies of tautomers have been obtained. The influence of macrohydration on the conformational composition of tautomers have been studied using the polarized continuum model. Vertical ionization potentials of the most stable monohydrates and dihydrates of methylamine-pyridoxal-5'-phosphate tautomers have been calculated. The influence of macrohydration and microhydration on the structure, spectra, and vertical ionization energies of the monohydrates and dihydrates of methylamine-pyridoxal-5-phosphate tautomers have been discussed.
ISSN:0036-0244
1531-863X
DOI:10.1134/S003602442011014X