کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1405429 | 1501782 | 2013 | 6 صفحه PDF | دانلود رایگان |
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.
Journal: Journal of Molecular Structure - Volume 1032, 30 January 2013, Pages 56–61