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Crystal and molecular structure of lysine (5-methyl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetate was determined and intermolecular interactions between ions in crystal were investigated by quantum-chemical methods (MP2 and B3LYP-D). COSMO solvation method was used to account crystal field effects. While the gas-phase calculations significantly overestimate attraction between similarly charged and repulsion...
Molecular structure, relative stability of conformers, and tautomers of (5-methyl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid (MTSA) have been investigated by experimental (X-ray diffraction) and theoretical (B3LYP/aug-cc-pVDZ) methods. It was demonstrated that in the solid state MTSA exists in N1H tautomeric form. This tautomer is not the most stable in gas phase and its stabilization is provided...
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