A DFT Study of Structural, Electronic and Electronstatic Properties of Substituted Piperidone Phenyl Hydrazines

The present study reports DFT calculations to study the molecular structure of 3ECl, 3MCl and 3,5-DMCl using Mulliken atomic population, molecular electrostatic potential, frontier molecular orbital, and non-linear optical property. Molecular docking is such type of a technique that gives a basic idea of the binding potency of a ligand with different selective proteins in a 3D arrangement. The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. To forecast the chemical stability and reactivity of the molecule, the global reactivity descriptor has been calculated. By mapping the molecular electrostatic potential (MEP) surface over optimal geometries and comparing these with MEP maps obtained over crystal structures, the chemical reactivity locations of compounds were predicted. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ)polarizability (α) and hyperpolarizability (β) by using density functional theory. By interpreting all these properties, it yields the information about the distribution of electrons within the molecule and helps to predict the stability, reactivity, insights of molecular geometries and symmetry, molecular interactions and so on.