Structural and theoretical investigation of N′-[(E)-(4-Bromophenyl)(phenyl)methylidene]-4-methyl benzene sulfonohydrazide crystal prepared by slow evaporation method

Abstract

The N′-[(E)-(4-Bromophenyl) (phenyl)methylidene]-4-methylbenzenesulfonohydrazide molecules were synthesized by condensation method. The synthesized N′-[(E)-(4-Bromophenyl) (phenyl)methylidene]-4- methyl benzene sulfonohydrazide crystal geometric parameters were characterized by single crystal X-ray diffraction analysis.The crystal structure and optimized geometry parameter of N′-[(E)-(4-Bromophenyl)(phenyl)methylidene]-4-methyl benzene sulfonohydrazide molecules were obtained by the B3LYP STO-3gG level of basis set. The Mulliken charges, Highest Occupied Molecular Orbits (HOMO) and Lowest Unoccupied Molecular Orbits (LUMO) analyses have been done in order to calculate the energy gap, Ionization potential, Electron affinity; Global hardness, Chemical potential, global electrophilicity and Molecular electrostatic potential properties for N′-[(E)-(4-Bromophenyl) (phenyl)methylidene]-4-methylbenzenesulfonohydrazid molecules were found out. The calculated HOMO and LUMO energies show that the charge transfer occurs in the N′-[(E)- (4-Bromophenyl)(phenyl)methylidene]-4- methyl benzene sulfonohydrazid molecules for B3LYP STO-3gG basis set.