Open Access
Molecules, volume 27, issue 13, pages 4082
Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates
Publication type: Journal Article
Publication date: 2022-06-24
PubMed ID:
35807323
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Abstract
Energy/enthalpy of intermolecular hydrogen bonds (H-bonds) in crystals have been calculated in many papers. Most of the theoretical works used non-periodic models. Their applicability for describing intermolecular H-bonds in solids is not obvious since the crystal environment can strongly change H-bond geometry and energy in comparison with non-periodic models. Periodic DFT computations provide a reasonable description of a number of relevant properties of molecular crystals. However, these methods are quite cumbersome and time-consuming compared to non-periodic calculations. Here, we present a fast quantum approach for estimating the energy/enthalpy of intermolecular H-bonds in crystals. It has been tested on a family of crystalline peroxosolvates in which the H∙∙∙O bond set fills evenly (i.e., without significant gaps) the range of H∙∙∙O distances from ~1.5 to ~2.1 Å typical for strong, moderate, and weak H-bonds. Four of these two-component crystals (peroxosolvates of macrocyclic ethers and creatine) were obtained and structurally characterized for the first time. A critical comparison of the approaches for estimating the energy of intermolecular H-bonds in organic crystals is carried out, and various sources of errors are clarified.
Citations by journals
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2
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
2 publications, 20%
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Crystal Growth and Design
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2 publications, 20%
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CrystEngComm
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CrystEngComm
1 publication, 10%
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Molecules
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Molecules
1 publication, 10%
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Pharmaceutics
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Pharmaceutics
1 publication, 10%
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Inorganic Chemistry
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Inorganic Chemistry
1 publication, 10%
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Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics
1 publication, 10%
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Zeitschrift fur Kristallographie - Crystalline Materials
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Zeitschrift fur Kristallographie - Crystalline Materials
1 publication, 10%
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2
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Citations by publishers
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4
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
4 publications, 40%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
3 publications, 30%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
2 publications, 20%
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Walter de Gruyter
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Walter de Gruyter
1 publication, 10%
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4
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- We do not take into account publications that without a DOI.
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Medvedev A. G. et al. Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates // Molecules. 2022. Vol. 27. No. 13. p. 4082.
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Medvedev A. G., Churakov A. V., Navasardyan M. A., Prikhodchenko P. V., Lev O., Vener M. V. Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates // Molecules. 2022. Vol. 27. No. 13. p. 4082.
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TY - JOUR
DO - 10.3390/molecules27134082
UR - https://doi.org/10.3390%2Fmolecules27134082
TI - Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates
T2 - Molecules
AU - Lev, Ovadia
AU - Navasardyan, Mger A.
AU - Medvedev, Alexander G.
AU - Churakov, Andrei V.
AU - Prikhodchenko, Petr V.
AU - Vener, Mikhail V.
PY - 2022
DA - 2022/06/24 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 4082
IS - 13
VL - 27
PMID - 35807323
SN - 1420-3049
ER -
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@article{2022_Medvedev,
author = {Ovadia Lev and Mger A. Navasardyan and Alexander G. Medvedev and Andrei V. Churakov and Petr V. Prikhodchenko and Mikhail V. Vener},
title = {Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates},
journal = {Molecules},
year = {2022},
volume = {27},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {jun},
url = {https://doi.org/10.3390%2Fmolecules27134082},
number = {13},
pages = {4082},
doi = {10.3390/molecules27134082}
}
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MLA
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Medvedev, Alexander G., et al. “Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates.” Molecules, vol. 27, no. 13, Jun. 2022, p. 4082. https://doi.org/10.3390%2Fmolecules27134082.