کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1231118 | 1495273 | 2012 | 9 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: 3-Amino-1,2,4-triazolium ion in [24(3at)]Cl and [24(3at)]2SnCl6·H2O. Comparative X-ray, vibrational and theoretical studies 3-Amino-1,2,4-triazolium ion in [24(3at)]Cl and [24(3at)]2SnCl6·H2O. Comparative X-ray, vibrational and theoretical studies](/preview/png/1231118.png)
Crystal structures of 3-amino-1,2,4-triazolium chloride and bis(3-amino-1,2,4-triazolium) hexachloridostannate monohydrate were determined by means of X-ray single crystal diffraction. The route of protonation of organic molecule and tautomer equilibrium constants for the cationic forms were calculated using B3LYP/6-31G* method. The most stable protonated species is 2,4-H2-3-amino-1,2,4-triazolium ion, 24(3at)+. Very good agreement between theoretical and experimental frequencies was achieved due to very weak interactions existing in studied compounds. Significantly weaker intermolecular interactions are found in [24(3at)]2SnCl6·H2O than in [24(3at)]Cl. The differences in strength of interactions are manifested in red and blue shifts for stretching and bending motions, respectively. PED calculations show that for 24(3at)+ ion the stretching type of motion of two NringH bonds is independent, whereas bending is coupled.
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► X-ray structures of [24(3at)]Cl and [24(3at)]2SnCl6·H2O were determined.
► Route of protonation of 3at was theoretically studied.
► Tautomeric equilibrium constants for protonation species of 3at were calculated.
► Weak hydrogen bonds exist in the crystal structures exclusively.
► Exact theoretical reproduction of vibrational spectra was made.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 95, September 2012, Pages 204–212