Synthesis, Characterization and computational study of N-Acylhydrazone derivatives.

Abstract

Abstract The N-Acylhydrazone of benzoic acid and their derivatives are important intermediates in organic synthesis and have widespread applications in the medicinal industry. The N-Acylhydrazone was prepared through the condensing of the phenyl hydrazide derivatives which prepared from phenylmethyl ester, with benzaldehyde and then identified by physicochemical properties and spectral analysis; FT-IR and 1HNMR. Computation calculations studies by using Semi-empirical-PM3 method through a molecular structure with optimized geometry showed that there is a high correlation between dipole moment, Electron affinity (EA), ionization potential (IP), electronegativity, ClogP and hardness. To Proof, the stability of N-Acylhydrazone derivatives by using Molecular orbital calculations supported a full description of the orbitals and the contributions of individual atoms. Highest occupied molecular orbital/lowest unoccupied molecular orbital energies and structures are demonstrated, calculation atomic charge and molecular electrostatic potential. Through the data obtained from the computational chemistry program, Hyper Chem 8,we were able to demonstrate that the N-acylhydrazone derivatives have a close value and within the limits of stability.