Journal
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
Volume 94, Issue 5, Pages 945-950Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0036024420050118
Keywords
quantum mechanics; molecular mechanics; molecular dynamics; tautomerization; electronic spectra
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Funding
- Russian Foundation for Basic Research [18-03-00605]
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The potential of a new interface for molecular dynamics simulations with potentials of combined quantum mechanics/molecular mechanics is demonstrated taking tautomeric transformations of 4,5-dimethyl-2-(2'-hydroxylphenyl)imidazole as an example. The obtained trajectories show the tautomerization of the organic molecule in an aqueous solution and formation of a hydrogen bond network that allows intramolecular proton transfer between distant atoms. Calculation of the absorption bands of tautomeric forms allows interpretation of the experimental absorption spectrum for the given compound.
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