Crystal, molecular and electronic structure of 1-H-3-methyl-4-amine-5-thione-1,2,4-triazol

摘要: J. L. ESCOBAR-VALDERRAMA, H. GARC~A-TAPIA, J . RAM~REZ-ORT~Z, M. ROSALES, R A. TOSCANO, and VALD~SMART~NEZ. Can. Chem. 67, 198 (1989). 'The crystal molecular structure of the title compound has been determined from three-dimen~ional X-ray intensity data. The crystals are orthorhombic with space group Pbcm, a = 8.877(4), b 9.813(2), c 6.545(2) A, Z 4. refined to 0.029 R,, 0.035. molecules present in thione form as planar only intermolecular interactions. Bond lengths angles suggest that electron density is more localized N-N-C-S ring fragment. Theoretical calculations (MNDO method) were also carried out on both its thiol tautomeric forms. Some comparisons made between several properties (formation enthalpies, proton affinities, electrostatic potentials, atomic charges) tautomers. results indicate some important differences reactivity