1, 2, 4-Triazol-1-ium-p-chloro-phenacylids in hydroxyl binary solvent mixtures. Computational and solvatochromic study. Issue 1 (21st November 2022)

• Record Type: Journal Article
• Authors: Melniciuc Puica, Nicoleta; Dimitriu, Dan Gheorghe; Closca, Valentina; Dumitrascu, Leonas; Dorohoi, Dana-Ortansa
• Is Part Of: Molecular crystals and liquid crystals. Volume 748:Issue 1(2023)
• Page Start: 112
• Page End: 121
• Publication Date: 2022-11-21
• Subjects: 4-aryl-1, 2, 4-triazol-1-ium-p-chloro-phenacylids -- hydroxyl binary solvent mixtures -- intermolecular potential energy -- quantum chemical modeling -- solvatochromism; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2022.2067666
• Languages: English
• ISSNs: 1542-1406

Abstract

Abstract: Triazolium ylids and their derivatives are used as precursors for a great number of compounds in pharmaceutical and industrial fields. Triazolium ylids are amphiliophilic compounds with separated charges on positive nitrogen belonging to heterocycle and on negatively charged carbon, named carbanion and covalently bonded to the positive nitrogen. These substances are used in situ. Consequently, their interactions with the liquids, especially with water and primary alcohols are very important. The data regarding solute-solvent interactions in ternary solutions of two 4-aryl-1, 2, 4-trazol-1-ium-p-chloro-phenacylids were obtained by solvatochromism and by quantum chemical computations. New information about the ternary solution anisotropy and about the potential energy of molecular interactions of the type of ylid-water and ylid-ethanol are given in this study.