Experimental and theoretical studies of the molecular structure of 4-(3-(1H-imidazol-1-yl)propyl)-5-p-tolyl-2H-1,2,4-triazol-3(4H)-one

摘要: Abstract The triazol–imidazol compound, 4-(3-(1H-imidazol-1-yl)propyl)-5-p-tolyl-2H-1,2,4-triazol-3(4H)-one (3), (C15H17N5O), was prepared and characterized by 1H NMR, 13C IR single-crystal X-ray diffraction. By using the density functional theory (DFT) method with 6-31G(d) basis set, molecular geometry, vibrational frequencies gauge including atomic orbital (GIAO) NMR chemical shift values of title compound (3) in ground state were calculated compared experimental data. results are show that optimized geometry can well reproduce crystal structure. X-ray, FT-IR spectral indicate exists as keto form. To determine most favorable conformation theoretically, energy profile obtained a function selected torsion angles T(N1 C8 C7 C6), T1 T(C8 N1 C10 C11), T2, which is varied from −180° to +180° every 10 semi-empirical (PM3) calculations. In addition, DFT calculations electrostatic potential frontier orbitals performed at B3LYP/6-31G(d) level theory.