Quantitative analysis of intermolecular interactions in crystalline substituted triazoles

This manuscript comprehensively examines four triazole derivatives using Hirshfeld surface and finger-print analysis, PIXEL energy for molecular pairs, lattice energies for crystal packing, atoms-in-molecules (AIM) topological analysis, and noncovalent interaction (NCI) plots for intermolecular interactions. The fingerprint plots of the Hirshfeld surface analysis provide a quantitative picture of various substituent effects on the noncovalent interactions that contribute to the crystal packing stabilization of these four structures (TN1 -TN4). The PIXEL method provides the intermolecular interaction energies for the molec-ular dimers observed in these structures. The nature and strength of intermolecular interactions at the (3,-1) bond critical point have been studied using the approach of atoms-in-molecules (AIM) via a topo-logical analysis of the electron density distribution. The topology parameters suggested that the inter-molecular interactions are classified as closed-shell interactions, and NCI plots were employed to identify the nature of the involved noncovalent interactions. Therefore, a detailed computational analysis renders insights into the electronic characteristics of different noncovalent interactions in the solid state of the structures in the current investigation. (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

This manuscript comprehensively examines four triazole derivatives through various computational analyses, such as Hirshfeld surface and fingerprint analysis, PIXEL energy, lattice energy, AIM topological analysis, and NCI plots. The results provide insights into the noncovalent interactions and crystal packing stabilization of these structures. The study also analyzes the electronic characteristics and nature of intermolecular interactions in the solid state of the structures.