Synthesis, Crystal Structure, and DFT Studies on (E)-N'-((4-(4-(4-formyl-1-phenyl- 1H-pyrazol-3-yl)-5-methyl-1H-1,2,3-triazol-1-yl)phenyl)sulfonyl)-N,N-dimethylformimidamide

Abstract

The title compound, (E)-N'-((4-(4-(4-formyl-1-phenyl-1H-pyrazol-3-yl)-5-methyl-1H-1,2,3-triazol-1-yl) phenyl)sulfonyl)-N,N-dimethylformimidamide (3), was obtained by performing the Vilsmeier- Haack reaction using 2.5 equiv. of phosphoryl chloride on compound 2a or 2b. The crystal structure of (E)-N'-((4-(4-(4-formyl-1-phenyl-1H-pyrazol-3-yl)-5-methyl-1H-1,2,3-triazol-1-yl)phenyl)sulfonyl)-N,N-dimethylformimidamide was determined from single-crystal X-ray diffraction. Quantum theoretical calculations for title structure were carried out by density functional theory (DFT/B3LYP/6-311++G** (2p, 2d). From the optimized structure, geometric parameters were obtained, experimental measurements were compared with the calculated data. Frontier molecular orbitals (FMOs), molecular electrostatic potential, and molecular properties, of the studied compound, were investigated by theoretical calculations.. KEYWORDS :The crystal structure, The quantum theoretical calculations, Pyrazole, Triazole, Molecular electrostatic potential.