Crystal structure, vibrational and theoretical studies of bis(1,4-H2-1,2,4-triazolium) hexachloridostannate(IV) monohydrate

New hybrid organic–inorganic compound, bis(1,4-H2-1,2,4-triazolium) hexachloridostannate(IV) monohydrate, [(1,4H2t)2SnCl6]⋅H2O crystallizes in P21/c space group. Weak hydrogen bonds exist in the structure. The route of protonation of the 1,2,4-triazole and tautomer equilibrium constants for the cationic forms were theoretically studied by means of B3LYP/6-31G* method. The 1,4H2t+ cation turned out to be the most stable form of mono-protonated species. Calculated IR and Raman spectra for 1,4H2t+ cation (gas phase) are in very good agreement with the experimental data. Infrared and Raman bands were assigned on the basis of PED analysis.

► X-ray structure of [(1,4H2t)2SnCl6]⋅H2O was determined. ► Route of protonation of 1,2,4-triazole was theoretically studied. ► Elementary graph-set descriptors successfully describes hydrogen bonding patterns. ► Exact theoretical reproduction of vibrational spectra was made.