1,2,4-Triazol-1-ium-p-chloro-phenacylids in hydroxyl binary solvent mixtures. Computational and solvatochromic study

• Published in: Molecular Crystals and Liquid Crystals 2022-11, Vol.748 (1), p.112-121
• Main Authors: Melniciuc Puica, Nicoleta, Dimitriu, Dan Gheorghe, Closca, Valentina, Dumitrascu, Leonas, Dorohoi, Dana-Ortansa
• Format: Article
• Language: English
• Subjects: 4-aryl-1,2,4-triazol-1-ium-p-chloro-phenacylids; Alcohols; Anisotropy; Ethanol; hydroxyl binary solvent mixtures; intermolecular potential energy; Molecular interactions; Nitrogen; Potential energy; quantum chemical modeling; Quantum chemistry; solvatochromism; Solvents
• ISSN: 1542-1406; 1563-5287; 1527-1943
• DOI: 10.1080/15421406.2022.2067666

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.