Voronoi-Dirichlet Analysis of Elastic and Plastic Molecular Crystals

Anton V. Savchenkov; Ejaz Ahmed; Durga Prasad Karothu; Panče Naumov

doi:10.1021/acs.cgd.3c00455

Voronoi-Dirichlet Analysis of Elastic and Plastic Molecular Crystals

Anton V. Savchenkov, Ejaz Ahmed, Durga Prasad Karothu, Panče Naumov

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Noncovalent interactions in 63 elastic and plastic crystals were calculated aiming at establishing correlations with the empirically observed mechanical behavior upon bending. The analysis indicated that there is no definite general profile/pattern of noncovalent interactions in a crystal that would predict elastic or plastic properties. All of the studied crystals with reported elastic/plastic behavior include many hydrogen bonds, with partial contributions ranging from 10 to 75% (average ca. 42%) of the entire landscape of noncovalent interactions. Although a clear correlation could not be established, the analysis revealed several outliers, which are related to unusual cases in view of their noncovalent contacts or erroneous crystal structures.

Original language	English (US)
Pages (from-to)	6484-6490
Number of pages	7
Journal	Crystal Growth and Design
Volume	23
Issue number	9
DOIs	https://doi.org/10.1021/acs.cgd.3c00455
State	Published - Sep 6 2023

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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abstract = "Noncovalent interactions in 63 elastic and plastic crystals were calculated aiming at establishing correlations with the empirically observed mechanical behavior upon bending. The analysis indicated that there is no definite general profile/pattern of noncovalent interactions in a crystal that would predict elastic or plastic properties. All of the studied crystals with reported elastic/plastic behavior include many hydrogen bonds, with partial contributions ranging from 10 to 75% (average ca. 42%) of the entire landscape of noncovalent interactions. Although a clear correlation could not be established, the analysis revealed several outliers, which are related to unusual cases in view of their noncovalent contacts or erroneous crystal structures.",

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AU - Savchenkov, Anton V.

AU - Ahmed, Ejaz

AU - Karothu, Durga Prasad

AU - Naumov, Panče

PY - 2023/9/6

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N2 - Noncovalent interactions in 63 elastic and plastic crystals were calculated aiming at establishing correlations with the empirically observed mechanical behavior upon bending. The analysis indicated that there is no definite general profile/pattern of noncovalent interactions in a crystal that would predict elastic or plastic properties. All of the studied crystals with reported elastic/plastic behavior include many hydrogen bonds, with partial contributions ranging from 10 to 75% (average ca. 42%) of the entire landscape of noncovalent interactions. Although a clear correlation could not be established, the analysis revealed several outliers, which are related to unusual cases in view of their noncovalent contacts or erroneous crystal structures.

AB - Noncovalent interactions in 63 elastic and plastic crystals were calculated aiming at establishing correlations with the empirically observed mechanical behavior upon bending. The analysis indicated that there is no definite general profile/pattern of noncovalent interactions in a crystal that would predict elastic or plastic properties. All of the studied crystals with reported elastic/plastic behavior include many hydrogen bonds, with partial contributions ranging from 10 to 75% (average ca. 42%) of the entire landscape of noncovalent interactions. Although a clear correlation could not be established, the analysis revealed several outliers, which are related to unusual cases in view of their noncovalent contacts or erroneous crystal structures.

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Voronoi-Dirichlet Analysis of Elastic and Plastic Molecular Crystals

Abstract

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