Journal of Physical Chemistry A, volume 115, issue 46, pages 13657-13663
H-Bond Network in Amino Acid Cocrystals with H2O or H2O2. The DFT Study of Serine–H2O and Serine–H2O2
Vener Mikhail V.
1
,
Prikhodchenko Petr V.
2, 3
,
Publication type: Journal Article
Publication date: 2011-11-01
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
The structure, IR spectrum, and H-bond network in the serine-H(2)O and serine-H(2)O(2) crystals were studied using DFT computations with periodic boundary conditions. Two different basis sets were used: the all-electron Gaussian-type orbital basis set and the plane wave basis set. Computed frequencies of the IR-active vibrations of the titled crystals are quite different in the range of 10-100 cm(-1). Harmonic approximation fails to reproduce IR active bands in the 2500-2800 frequency region of serine-H(2)O and serine-H(2)O(2). The bands around 2500 and 2700 cm(-1) do exist in the anharmonic IR spectra and are caused by the first overtone of the OH bending vibrations of H(2)O and a combination vibration of the symmetric and asymmetric bendings of H(2)O(2). The quantum-topological analysis of the crystalline electron density enables us to describe quantitatively the H-bond network. It is much more complex in the title crystals than in a serine crystal. Appearance of water leads to an increase of the energy of the amino acid-amino acid interactions, up to ~50 kJ/mol. The energy of the amino acid-water H-bonds is ~30 kJ/mol. The H(2)O/H(2)O(2) substitution does not change the H-bond network; however, the energy of the amino acid-H(2)O(2) contacts increases up to 60 kJ/mol. This is caused by the fact that H(2)O(2) is a much better proton donor than H(2)O in the title crystals.
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Vener M. V. et al. H-Bond Network in Amino Acid Cocrystals with H2O or H2O2. The DFT Study of Serine–H2O and Serine–H2O2 // Journal of Physical Chemistry A. 2011. Vol. 115. No. 46. pp. 13657-13663.
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Vener M. V., Medvedev A. G., Churakov A. V., Prikhodchenko P. V., Tripolskaya T. A., Lev O. H-Bond Network in Amino Acid Cocrystals with H2O or H2O2. The DFT Study of Serine–H2O and Serine–H2O2 // Journal of Physical Chemistry A. 2011. Vol. 115. No. 46. pp. 13657-13663.
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TY - JOUR
DO - 10.1021/jp207899z
UR - https://doi.org/10.1021%2Fjp207899z
TI - H-Bond Network in Amino Acid Cocrystals with H2O or H2O2. The DFT Study of Serine–H2O and Serine–H2O2
T2 - Journal of Physical Chemistry A
AU - Vener, Mikhail V.
AU - Medvedev, Alexander G.
AU - Churakov, Andrei V.
AU - Prikhodchenko, Petr V.
AU - Tripolskaya, Tatiana A
AU - Lev, Ovadia
PY - 2011
DA - 2011/11/01 00:00:00
PB - American Chemical Society (ACS)
SP - 13657-13663
IS - 46
VL - 115
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2011_Vener
author = {Mikhail V. Vener and Alexander G. Medvedev and Andrei V. Churakov and Petr V. Prikhodchenko and Tatiana A Tripolskaya and Ovadia Lev},
title = {H-Bond Network in Amino Acid Cocrystals with H2O or H2O2. The DFT Study of Serine–H2O and Serine–H2O2},
journal = {Journal of Physical Chemistry A},
year = {2011},
volume = {115},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021%2Fjp207899z},
number = {46},
pages = {13657--13663},
doi = {10.1021/jp207899z}
}
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Vener, Mikhail V., et al. “H-Bond Network in Amino Acid Cocrystals with H2O or H2O2. The DFT Study of Serine–H2O and Serine–H2O2.” Journal of Physical Chemistry A, vol. 115, no. 46, Nov. 2011, pp. 13657-13663. https://doi.org/10.1021%2Fjp207899z.