What a Difference a Water Molecule Makes-A Combined Experimental/Theoretical Study on 2,3,5-triphenyl-2<i>H</i>-tetrazol-3-ium Chloride Hydrate in Solution and the Solid-State.

ABSTRACT: 2,3,5-triphenyl-2H-tetrazol-3-ium (TPT) chloride was studied through a combination of theoretical methods and experimental data, revealing structural and physical-chemical properties of the hydrate salt, [TPT]Cl·H₂O. The previously reported crystal structure was confirmed, but our study at lower T (100 K vs. 220 K) showed different positions for the two H₂O molecules in the unit cell around the chlorides. One of them (Cl1) is found surrounded by the tetrazole units, which we call the "dry pocket", in contrast to the other, Cl2, which is involved in a hydrogen bonding cluster that consists of chloride and two water molecules, referred to as the "wet pocket". Hirshfeld surface analyses showed predominant H⋯H interactions, followed by C⋯H interactions (incl

SUBMITTER: Bechaieb R 

PROVIDER: S-EPMC12787995 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature