Comparison of Different Computational Approaches for Unveiling the High-Pressure Behavior of Organic Crystals at a Molecular Level. Case Study of Tolazamide Polymorphs | Sciact - CRIS-система Института катализа

Comparison of Different Computational Approaches for Unveiling the High-Pressure Behavior of Organic Crystals at a Molecular Level. Case Study of Tolazamide Polymorphs Научная публикация

Журнал

Журнал структурной химии
ISSN: 0136-7463

Вых. Данные

Год: 2020, Том: 61, Номер: 9, Страницы: 1433-1442 Страниц : 10 DOI: 10.26902/JSC_id60651

Ключевые слова

molecular crystals, high-pressure, H-bonds, intermolecular interactions, structure-forming interactions, polymorphs, tolazamide

Авторы

Fedorov A.Yu. ¹ , Rychkov D.A. ^1,2

Организации

1	Novosibirsk State University, Novosibirsk, Russia
2	Institute of Solid State Chemistry and Mechanochemistry, SB RAS, Novosibirsk, Russia

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

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

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 CAPlusCA OpenAlex

Поступила в редакцию:	8 апр. 2020 г.
Принята к публикации:	15 апр. 2020 г.
Опубликована в печати:	1 сент. 2020 г.

РИНЦ:	43961551
OpenAlex:	W4255860728

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