The formation of two thiotriazoline polymorphs: study from the energetic viewpointElectronic supplementary information (ESI) available: Values of pairwise interaction energies and parameters for visualization of intermolecular interactions are listed in Tables S1-S7. See DOI: 10.1039/c7ce00117g

A comprehensive study of two polymorphic modifications of morpholin-4-ium 2-(5-methyl-1 H -1,2,4-triazol-3-ylsulfanyl)acetate (trade mark "thiotriazoline") within an approach based on the comparison of pairwise interaction energies has revealed the dependence of the crystal structure on th...

Full description

Saved in:
Bibliographic Details
Main Authors: Shishkina, Svitlana V, Baumer, Vyacheslav N, Khromileva, Olga V, Kucherenko, Lyudmila I, Mazur, Ivan A
Format: Article
Language:English
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A comprehensive study of two polymorphic modifications of morpholin-4-ium 2-(5-methyl-1 H -1,2,4-triazol-3-ylsulfanyl)acetate (trade mark "thiotriazoline") within an approach based on the comparison of pairwise interaction energies has revealed the dependence of the crystal structure on the crystallization conditions. The orthorhombic modification is formed under kinetic control and has a more isotropic topology of intermolecular interaction energies. The building unit of the orthorhombic structure is a whole organic salt. The thermodynamically controlled crystallization causes the formation of the monoclinic modification with an anisotropic topology of interaction energies and the cation-anion pair dimer as a building unit. The main difference of the intermolecular interactions set within the two polymorphic modifications is associated with the presence or absence of non-charge-assisted hydrogen bonds with small enough energy. Two polymorphs of thiotriazoline have been analyzed in terms of pairwise interaction energies between molecules. The construction of energy-vector diagrams allows the comparison of the crystal formation under a kinetically or thermodynamically controlled crystallization process.
ISSN:1466-8033
DOI:10.1039/c7ce00117g