ISSN : 0970 - 020X, ONLINE ISSN : 2231-5039
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Abstract

Structural and Theoretical Investigation of N’-[(E)-(4 Bromophenyl)(Phenyl)Methylidene]-4-Methylbenzenesulfonohydrazide Crystal Prepared by Slow Evaporation Method

V. Mohan1,2, P. Maadeswaran3, B. Babu4 and J. Chandrasekaran4

DOI : http://dx.doi.org/10.13005/ojc/330302


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-methylbenzenesulfonohydrazide 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-methylbenzenesulfonohydrazide 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-methylbenzenesulfonohydrazid molecules for B3LYP STO-3gG basis set.

Keywords:

Crystal structure; X-ray diffraction; HOMO LUMO

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