3-Amino-1,2,4-triazolium ion in [24(3at)]Cl and [24(3at)]₂SnCl6·H₂O. Comparative X-ray, vibrational and theoretical studies.
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-H(2)-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)](2)SnCl(6)·H(2)O 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 N(ring)H bonds is independent, whereas bending is coupled.
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna Str. 2, PO Box 1410, 50-950 Wrocław, Poland. m.daszkiewicz@int.pan.wroc.pl
Marek
M
Daszkiewicz
Mariusz K
MK
Marchewka
D002412:Cations; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D007700:Kinetics; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D009947:Organotin Compounds / Q000737:chemistry*; D011522:Protons; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013237:Stereoisomerism; D013816:Thermodynamics; D017971:Tin Compounds / Q000737:chemistry*; D014230:Triazoles / Q000737:chemistry*; D014732:Vibration
C575581:3-amino-1,2,4-triazolium; D002412:Cations; D009947:Organotin Compounds; D011522:Protons; D017971:Tin Compounds; D014230:Triazoles