Quantum Chemical Modeling of Mechanical Properties of Aspirin Polymorphic Modifications

Vaksler, Yevhenii; Idrissi, Nacer; Urzhuntseva, V. V.; Shishkina, S. V.

Document type :

Article dans une revue scientifique: Article original

DOI :

10.1021/acs.cgd.0c01613

Permalink :

http://hdl.handle.net/20.500.12210/109619

Title :

Quantum Chemical Modeling of Mechanical Properties of Aspirin Polymorphic Modifications

Author(s) :

Vaksler, Yevhenii [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]
Idrissi, Nacer [Auteur]

Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Urzhuntseva, V. V. [Auteur]
Shishkina, S. V. [Auteur]

Journal title :

Crystal Growth & Design

Abbreviated title :

Cryst. Growth Des.

Volume number :

Pages :

Publication date :

2021-05-24

ISSN :

1528-7483

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

Being well studied, I and II polymorphic structures of aspirin are very suitable for testing a new method to study mechanical properties using quantum chemical calculations. The proposed method consists of two steps: ...
Show more >Being well studied, I and II polymorphic structures of aspirin are very suitable for testing a new method to study mechanical properties using quantum chemical calculations. The proposed method consists of two steps: analysis of the pairwise interaction energies between molecules in a structure obtained by the X-ray diffraction study with separation of strongly bound fragments and further quantum chemical modeling of their displacement in relation to each other. Application of this method to aspirin polymorphs I and II showed that they have layered structure and the [001] crystallographic direction within the (100) plane is the most probable for a shear deformation, which correlates well with the data of the nanoindentation method. The energy barriers for the displacement in this direction were calculated as 17.1 and 14.5 kcal/mol for polymorphs I and II, respectively. It was shown that the area of strong repulsion between molecules belonging to the neighboring layers can complicate shear deformation in stable crystal forms I and II of aspirin. A similar study of the latest polymorph IV showed that this structure is not layered but columnar. The easiest shear deformations are possible for the displacement in the [010] crystallographic direction within the (100), (−101), and (001) planes. The low-energy barriers for these displacements (5.4, 8.8, and 9.5 kcal/mol, respectively) and the absence of significant repulsion along all the translation may explain the metastability of this structure. The proposed method is a good tool to predict mechanical properties.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS

Collections :

Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Submission date :

2024-02-28T23:30:17Z
2024-03-18T13:32:04Z

Version	Link	Modification date
2	20.500.12210/109619*	2024-03-18T13:30:52Z
1	20.500.12210/109619.1	2024-02-28T23:30:17Z

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Quantum Chemical Modeling of Mechanical ...

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