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

Publication typeJournal Article
Publication date2011-11-01
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor2.9
ISSN10895639, 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.

Citations by journals

2
4
6
8
10
Crystal Growth and Design
Crystal Growth and Design, 10, 14.29%
Crystal Growth and Design
10 publications, 14.29%
CrystEngComm
CrystEngComm, 8, 11.43%
CrystEngComm
8 publications, 11.43%
Molecules
Molecules, 4, 5.71%
Molecules
4 publications, 5.71%
Russian Chemical Bulletin
Russian Chemical Bulletin, 3, 4.29%
Russian Chemical Bulletin
3 publications, 4.29%
Journal of Chemical Physics
Journal of Chemical Physics, 3, 4.29%
Journal of Chemical Physics
3 publications, 4.29%
Angewandte Chemie - International Edition
Angewandte Chemie - International Edition, 2, 2.86%
Angewandte Chemie - International Edition
2 publications, 2.86%
New Journal of Chemistry
New Journal of Chemistry, 2, 2.86%
New Journal of Chemistry
2 publications, 2.86%
Inorganic Chemistry
Inorganic Chemistry, 2, 2.86%
Inorganic Chemistry
2 publications, 2.86%
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, 2, 2.86%
International Journal of Quantum Chemistry
2 publications, 2.86%
Russian Journal of Inorganic Chemistry
Russian Journal of Inorganic Chemistry, 2, 2.86%
Russian Journal of Inorganic Chemistry
2 publications, 2.86%
Journal of Physical Chemistry B
Journal of Physical Chemistry B, 2, 2.86%
Journal of Physical Chemistry B
2 publications, 2.86%
Journal of Physical Chemistry C
Journal of Physical Chemistry C, 2, 2.86%
Journal of Physical Chemistry C
2 publications, 2.86%
Vibrational Spectroscopy
Vibrational Spectroscopy, 2, 2.86%
Vibrational Spectroscopy
2 publications, 2.86%
Chemical Physics Letters
Chemical Physics Letters, 2, 2.86%
Chemical Physics Letters
2 publications, 2.86%
Angewandte Chemie
Angewandte Chemie, 2, 2.86%
Angewandte Chemie
2 publications, 2.86%
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2, 2.86%
Physical Chemistry Chemical Physics
2 publications, 2.86%
Journal of Computational Chemistry
Journal of Computational Chemistry, 1, 1.43%
Journal of Computational Chemistry
1 publication, 1.43%
Journal of Sol-Gel Science and Technology
Journal of Sol-Gel Science and Technology, 1, 1.43%
Journal of Sol-Gel Science and Technology
1 publication, 1.43%
Journal of Colloid and Interface Science
Journal of Colloid and Interface Science, 1, 1.43%
Journal of Colloid and Interface Science
1 publication, 1.43%
Energy Technology
Energy Technology, 1, 1.43%
Energy Technology
1 publication, 1.43%
ACS applied materials & interfaces
ACS applied materials & interfaces, 1, 1.43%
ACS applied materials & interfaces
1 publication, 1.43%
RSC Advances
RSC Advances, 1, 1.43%
RSC Advances
1 publication, 1.43%
Dalton Transactions
Dalton Transactions, 1, 1.43%
Dalton Transactions
1 publication, 1.43%
Carbon
Carbon, 1, 1.43%
Carbon
1 publication, 1.43%
Journal of Alloys and Compounds
Journal of Alloys and Compounds, 1, 1.43%
Journal of Alloys and Compounds
1 publication, 1.43%
Acta Crystallographica Section C Crystal Structure Communications
Acta Crystallographica Section C Crystal Structure Communications, 1, 1.43%
Acta Crystallographica Section C Crystal Structure Communications
1 publication, 1.43%
Journal of Chemical Sciences
Journal of Chemical Sciences, 1, 1.43%
Journal of Chemical Sciences
1 publication, 1.43%
Heliyon
Heliyon, 1, 1.43%
Heliyon
1 publication, 1.43%
Computational and Theoretical Chemistry
Computational and Theoretical Chemistry, 1, 1.43%
Computational and Theoretical Chemistry
1 publication, 1.43%
Chemical Physics
Chemical Physics, 1, 1.43%
Chemical Physics
1 publication, 1.43%
2
4
6
8
10

Citations by publishers

5
10
15
20
American Chemical Society (ACS)
American Chemical Society (ACS), 20, 28.57%
American Chemical Society (ACS)
20 publications, 28.57%
Royal Society of Chemistry (RSC)
Royal Society of Chemistry (RSC), 15, 21.43%
Royal Society of Chemistry (RSC)
15 publications, 21.43%
Elsevier
Elsevier, 10, 14.29%
Elsevier
10 publications, 14.29%
Wiley
Wiley, 8, 11.43%
Wiley
8 publications, 11.43%
Springer Nature
Springer Nature, 5, 7.14%
Springer Nature
5 publications, 7.14%
Multidisciplinary Digital Publishing Institute (MDPI)
Multidisciplinary Digital Publishing Institute (MDPI), 4, 5.71%
Multidisciplinary Digital Publishing Institute (MDPI)
4 publications, 5.71%
Pleiades Publishing
Pleiades Publishing, 3, 4.29%
Pleiades Publishing
3 publications, 4.29%
American Institute of Physics (AIP)
American Institute of Physics (AIP), 3, 4.29%
American Institute of Physics (AIP)
3 publications, 4.29%
International Union of Crystallography (IUCr)
International Union of Crystallography (IUCr), 1, 1.43%
International Union of Crystallography (IUCr)
1 publication, 1.43%
5
10
15
20
  • 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.
Metrics
Share
Cite this
GOST |
Cite this
GOST Copy
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.
GOST all authors (up to 50) Copy
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.
RIS |
Cite this
RIS Copy
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 -
BibTex |
Cite this
BibTex Copy
@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}
}
MLA
Cite this
MLA Copy
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.
Found error?