Novel 1,2,4-Thiadiazole Derivatives: Crystal Structure, Conformational Analysis, Hydrogen Bond Networks, Calculations, and Thermodynamic Characteristics of Crystal Lattices

The results of X-ray crystallographic and computational studies of twelve 1,2,4-thiadiazole derivatives are reported. The effect of orientation of different parts of the molecules on crystal organization and hydrogen bond network were studied. DFT calculations were carried out in order to explore co...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. B 2013-09, Vol.117 (36), p.10414-10429
Main Authors: Surov, Artem O, Bui, Cong Trinh, Proshin, Alexey N, Roussel, Pascal, Idrissi, Abdenacer, Perlovich, German L
Format: Article
Language:English
Subjects:
Chemical Sciences
Crystal structure
Crystallography, X-Ray
Crystals
Derivatives
Hydrogen Bonding
Hydrogen bonds
Mathematical analysis
Molecular Conformation
Networks
or physical chemistry
Sublimation
Theoretical and
Thermodynamics
Thiadiazoles - chemistry
Transition Temperature
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The results of X-ray crystallographic and computational studies of twelve 1,2,4-thiadiazole derivatives are reported. The effect of orientation of different parts of the molecules on crystal organization and hydrogen bond network were studied. DFT calculations were carried out in order to explore conformational preferences of the molecules inside and outside of crystal environment. The role of hydrogen bonds was found to be essential for the stabilization of conformationally strained molecules as well as for the packing density of such molecules in a crystal. Thermodynamic aspects of sublimation processes of the studied compounds were analyzed using temperature dependencies of their vapor pressure. Thermophysical characteristics of the molecular crystals were obtained and compared with the sublimation enthalpy and the structural parameters. The influence of crystal structure features on the sublimation enthalpy and on the melting temperature was analyzed.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp405624e