TY - JOUR

T1 - Comparison of different computational approaches for unveiling the high-pressure behavior of organic crystals at a molecular level. Case study of tolazamide polymorphs

AU - Fedorov, A. Yu

AU - Rychkov, D. A.

PY - 2020/9/1

Y1 - 2020/9/1

N2 - 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 ata molecular level by computational methods are formulated. [MediaObject not available: see fulltext.]

AB - 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 ata molecular level by computational methods are formulated. [MediaObject not available: see fulltext.]

KW - H-bonds

KW - high pressure

KW - intermolecular interactions

KW - molecular crystals

KW - polymorphs

KW - structure-forming interactions

KW - tolazamide

KW - CRYSTALLIZATION

KW - SYSTEM

KW - BENZENE

KW - FORM

KW - NONCOVALENT INTERACTIONS

KW - DENSITY FUNCTIONALS

KW - QUANTUM-CHEMISTRY

KW - M06

KW - MODEL ENERGIES

KW - SIMULATIONS

UR - http://www.scopus.com/inward/record.url?scp=85092562513&partnerID=8YFLogxK

U2 - 10.1134/S0022476620090024

DO - 10.1134/S0022476620090024

M3 - Article

AN - SCOPUS:85092562513

VL - 61

SP - 1356

EP - 1366

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 9

ER -