Comparison of Different Computational Approaches for Unveiling the High-Pressure Behavior of Organic Crystals at a Molecular Level. Case Study of Tolazamide Polymorphs Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2020, Volume: 61, Number: 9, Pages: 1356-1366 Pages count : 11 DOI: 10.1134/s0022476620090024 | ||||
| Tags | molecular crystals, high pressure, H-bonds, intermolecular interactions, structure-forming interactions, polymorphs, tolazamide | ||||
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Abstract:
The study of the high-pressure behavior of molecular crystals helps find limits of their stability, as well as obtain previously unknown new phases. This may result in the creation of new materials and their forms for a variety of applications: pharmaceutics, optoelectronics, etc. Nevertheless, until recently, there was no practical unified scheme for high-pressure studies of organic molecules, paying close attention to various inter- and intramolecular interactions. In this work, we compare different computational methods for the high-pressure research of molecular crystals in terms of the energy of particular interactions. Tolazamide polymorphs are taken as a representative system. It is shown that not only “structure-forming” interactions, e.g. H-bonds and stacking interactions, but also multiple van der Waals interactions should be taken into account. Moreover, we compare two different concepts for studying particular H-bonds in terms of absolute and relative energies, showing their importance in understanding the high-pressure behavior of tolazamide polymorphs. Finally, several important details about the high-pressure research of organic crystals at a molecular level by computational methods are formulated
Cite:
Fedorov A.Y.
, Rychkov D.A.
Comparison of Different Computational Approaches for Unveiling the High-Pressure Behavior of Organic Crystals at a Molecular Level. Case Study of Tolazamide Polymorphs
Journal of Structural Chemistry. 2020. V.61. N9. P.1356-1366. DOI: 10.1134/s0022476620090024 WOS Scopus РИНЦ ANCAN OpenAlex
Comparison of Different Computational Approaches for Unveiling the High-Pressure Behavior of Organic Crystals at a Molecular Level. Case Study of Tolazamide Polymorphs
Journal of Structural Chemistry. 2020. V.61. N9. P.1356-1366. DOI: 10.1134/s0022476620090024 WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Fedorov A.Y.
, Rychkov D.A.
Comparison of Different Computational Approaches for Unveiling the High-Pressure Behavior of Organic Crystals at a Molecular Level. Case Study of Tolazamide Polymorphs
Журнал структурной химии. 2020. V.61. N9. P.1433-1442. DOI: 10.26902/JSC_id60651 РИНЦ OpenAlex
Comparison of Different Computational Approaches for Unveiling the High-Pressure Behavior of Organic Crystals at a Molecular Level. Case Study of Tolazamide Polymorphs
Журнал структурной химии. 2020. V.61. N9. P.1433-1442. DOI: 10.26902/JSC_id60651 РИНЦ OpenAlex
Dates:
| Submitted: | Apr 8, 2020 |
| Accepted: | Apr 15, 2020 |
| Published print: | Sep 1, 2020 |
| Published online: | Oct 13, 2020 |
Identifiers:
| Web of science: | WOS:000578923800002 |
| Scopus: | 2-s2.0-85092562513 |
| Elibrary: | 45230310 |
| Chemical Abstracts: | 2020:2086056 |
| Chemical Abstracts (print): | 174:505437 |
| OpenAlex: | W3093242707 |