Pleiades Publishing
Russian Journal of Physical Chemistry A
,  volume 94 ,  issue 5 ,  pages 945-950

Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole

Publication type: Journal Article
Publication date: 2020-05-07
Pleiades Publishing
scimago Q4
wos Q4
SJR: 0.204
CiteScore: 1.2
Impact factor: 0.8
ISSN: 00360244, 1531863X
Physical and Theoretical Chemistry
Abstract
Abstract 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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GOST Copy
Kapusta D. P. et al. Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole // Russian Journal of Physical Chemistry A. 2020. Vol. 94. No. 5. pp. 945-950.
GOST all authors (up to 50) Copy
Kapusta D. P., Kulakova A. M., Khrenova M. G. Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole // Russian Journal of Physical Chemistry A. 2020. Vol. 94. No. 5. pp. 945-950.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1134/S0036024420050118
UR - https://doi.org/10.1134/S0036024420050118
TI - Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole
T2 - Russian Journal of Physical Chemistry A
AU - Kapusta, D P
AU - Kulakova, A M
AU - Khrenova, M. G.
PY - 2020
DA - 2020/05/07
PB - Pleiades Publishing
SP - 945-950
IS - 5
VL - 94
SN - 0036-0244
SN - 1531-863X
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2020_Kapusta,
author = {D P Kapusta and A M Kulakova and M. G. Khrenova},
title = {Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole},
journal = {Russian Journal of Physical Chemistry A},
year = {2020},
volume = {94},
publisher = {Pleiades Publishing},
month = {may},
url = {https://doi.org/10.1134/S0036024420050118},
number = {5},
pages = {945--950},
doi = {10.1134/S0036024420050118}
}
MLA
Cite this
MLA Copy
Kapusta, D. P., et al. “Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole.” Russian Journal of Physical Chemistry A, vol. 94, no. 5, May. 2020, pp. 945-950. https://doi.org/10.1134/S0036024420050118.