Journal of Computational Chemistry, volume 33, issue 29, pages 2303-2309

Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

Vener Mikhail V. ¹

Egorova A. N. ¹

Churakov Andrei V. ²

Tsirel’son V. S. ¹

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Department of Quantum Chemistry, Mendeleev University of Chemical Technology, Miusskaya Square 9, 125047 Moscow, Russia |

†Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii prosp. 31, Moscow 119991, Russia. |

Publication type: Journal Article

Publication date: 2012-07-12

Wiley

Journal: Journal of Computational Chemistry

Quartile SCImago

Quartile WOS

Impact factor: 3

ISSN: 01928651, 1096987X

DOI: 10.1002/jcc.23062

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General Chemistry

Computational Mathematics

Abstract

The hydrogen bond (H‐bond) energies are evaluated for 18 molecular crystals with 28 moderate and strong OH···O bonds using the approaches based on the electron density properties, which are derived from the B3LYP/6‐311G** calculations with periodic boundary conditions. The approaches considered explore linear relationships between the local electronic kinetic Gb and potential Vb densities at the H···O bond critical point and the H‐bond energy EHB. Comparison of the computed EHB values with the experimental data and enthalpies evaluated using the empirical correlation of spectral and thermodynamic parameters (Iogansen, Spectrochim. Acta Part A 1999, 55, 1585) enables to estimate the accuracy and applicability limits of the approaches used. The Vb−EHB approach overestimates the energy of moderate H‐bonds (EHB < 60 kJ/mol) by ∼20% and gives unreliably high energies for crystals with strong H‐bonds. On the other hand, the Gb−EHB approach affords reliable results for the crystals under consideration. The linear relationship between Gb and EHB is basis set superposition error (BSSE) free and allows to estimate the H‐bond energy without computing it by means of the supramolecular approach. Therefore, for the evaluation of H‐bond energies in molecular crystals, the Gb value can be recommended to be obtained from both density functional theory (DFT) computations with periodic boundary conditions and precise X‐ray diffraction experiments. © 2012 Wiley Periodicals, Inc.

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Citations by journals

	5 10 15 20 25 30
Crystal Growth and Design	Crystal Growth and Design, 26, 10.08% Crystal Growth and Design 26 publications, 10.08%
CrystEngComm	CrystEngComm, 18, 6.98% CrystEngComm 18 publications, 6.98%
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Inorganica Chimica Acta	Inorganica Chimica Acta, 11, 4.26% Inorganica Chimica Acta 11 publications, 4.26%
Zeitschrift fur Kristallographie - Crystalline Materials	Zeitschrift fur Kristallographie - Crystalline Materials, 9, 3.49% Zeitschrift fur Kristallographie - Crystalline Materials 9 publications, 3.49%
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ChemPhysChem	ChemPhysChem, 5, 1.94% ChemPhysChem 5 publications, 1.94%
Dalton Transactions	Dalton Transactions, 5, 1.94% Dalton Transactions 5 publications, 1.94%
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Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials	Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 4, 1.55% Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 4 publications, 1.55%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 4, 1.55% Physical Chemistry Chemical Physics 4 publications, 1.55%
Polyhedron	Polyhedron, 4, 1.55% Polyhedron 4 publications, 1.55%
Journal of Physical Chemistry B	Journal of Physical Chemistry B, 3, 1.16% Journal of Physical Chemistry B 3 publications, 1.16%
Structural Chemistry	Structural Chemistry, 3, 1.16% Structural Chemistry 3 publications, 1.16%
International Journal of Quantum Chemistry	International Journal of Quantum Chemistry, 3, 1.16% International Journal of Quantum Chemistry 3 publications, 1.16%
RSC Advances	RSC Advances, 3, 1.16% RSC Advances 3 publications, 1.16%
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 3, 1.16% Journal of Physical Chemistry C 3 publications, 1.16%
Zeitschrift fur Physikalische Chemie	Zeitschrift fur Physikalische Chemie, 3, 1.16% Zeitschrift fur Physikalische Chemie 3 publications, 1.16%
European Journal of Inorganic Chemistry	European Journal of Inorganic Chemistry, 3, 1.16% European Journal of Inorganic Chemistry 3 publications, 1.16%
Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya	Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, 3, 1.16% Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya 3 publications, 1.16%
Inorganics	Inorganics, 3, 1.16% Inorganics 3 publications, 1.16%
International Journal of Molecular Sciences	International Journal of Molecular Sciences, 3, 1.16% International Journal of Molecular Sciences 3 publications, 1.16%
Journal of Organometallic Chemistry	Journal of Organometallic Chemistry, 3, 1.16% Journal of Organometallic Chemistry 3 publications, 1.16%
	5 10 15 20 25 30

Citations by publishers

	10 20 30 40 50 60
American Chemical Society (ACS)	American Chemical Society (ACS), 54, 20.93% American Chemical Society (ACS) 54 publications, 20.93%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 50, 19.38% Royal Society of Chemistry (RSC) 50 publications, 19.38%
Elsevier	Elsevier, 49, 18.99% Elsevier 49 publications, 18.99%
Wiley	Wiley, 31, 12.02% Wiley 31 publications, 12.02%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 26, 10.08% Multidisciplinary Digital Publishing Institute (MDPI) 26 publications, 10.08%
Walter de Gruyter	Walter de Gruyter, 12, 4.65% Walter de Gruyter 12 publications, 4.65%
Pleiades Publishing	Pleiades Publishing, 11, 4.26% Pleiades Publishing 11 publications, 4.26%
Springer Nature	Springer Nature, 10, 3.88% Springer Nature 10 publications, 3.88%
International Union of Crystallography (IUCr)	International Union of Crystallography (IUCr), 5, 1.94% International Union of Crystallography (IUCr) 5 publications, 1.94%
Taylor & Francis	Taylor & Francis, 2, 0.78% Taylor & Francis 2 publications, 0.78%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 2, 0.78% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 2 publications, 0.78%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 1, 0.39% American Institute of Physics (AIP) 1 publication, 0.39%
Novosibirsk State University (NSU)	Novosibirsk State University (NSU), 1, 0.39% Novosibirsk State University (NSU) 1 publication, 0.39%
IOP Publishing	IOP Publishing, 1, 0.39% IOP Publishing 1 publication, 0.39%
	10 20 30 40 50 60

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Vener M. V. et al. Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions // Journal of Computational Chemistry. 2012. Vol. 33. No. 29. pp. 2303-2309.

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Vener M. V., Egorova A. N., Churakov A. V., Tsirel’son V. S. Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions // Journal of Computational Chemistry. 2012. Vol. 33. No. 29. pp. 2303-2309.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1002/jcc.23062

UR - https://doi.org/10.1002%2Fjcc.23062

TI - Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

T2 - Journal of Computational Chemistry

AU - Egorova, A. N.

AU - Vener, Mikhail V.

AU - Churakov, Andrei V.

AU - Tsirel’son, V. S.

PY - 2012

DA - 2012/07/12 00:00:00

PB - Wiley

SP - 2303-2309

IS - 29

VL - 33

SN - 0192-8651

SN - 1096-987X

ER -

BibTex |

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BibTex Copy

@article{2012_Vener,

author = {A. N. Egorova and Mikhail V. Vener and Andrei V. Churakov and V. S. Tsirel’son},

title = {Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions},

journal = {Journal of Computational Chemistry},

year = {2012},

volume = {33},

publisher = {Wiley},

month = {jul},

url = {https://doi.org/10.1002%2Fjcc.23062},

number = {29},

pages = {2303--2309},

doi = {10.1002/jcc.23062}

}

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Vener, Mikhail V., et al. “Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions.” Journal of Computational Chemistry, vol. 33, no. 29, Jul. 2012, pp. 2303-2309. https://doi.org/10.1002%2Fjcc.23062.

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Wiley

Journal

Journal of Computational Chemistry

Quartile SCImago

Quartile WOS

Impact factor

ISSN

01928651 (Print)
1096987X (Electronic)

Labs

Laboratory of Crystal Chemistry and X-ray Diffraction Analysis

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