Theoretical Investigation on Structural, Electronic and the Nonlinear Optical Properties of 2-and 4-Substituted Benzohydrazides

In this study, we are reporting some structural parameters such as electronic energy, dipole moment (mu), polarizability (a), hyperpolarizability (beta) for 2-fluorobenzoic hydrazide (I), 2-chlorobenzoic hydrazide (II), 2-bromobenzoic hydrazide (III), 2-hydroxylbenzoic hydrazide (IV), 2-methylbenzoic hydrazide (V), 4-fluorobenzoic hydrazide (VI), 4-chlorobenzoic hydrazide (VII), 4-bromobenzoic hydrazide (VIII), 4-hydroxylbenzoic hydrazide (IX), and 4-methylbenzoic hydrazide (X) molecules in electronic ground state. In addition to these parameters calculated using the Hartree-Fock (HF) and the B3LYP [based on the Density Functional Theory (DFT)] methods and the 6-311++G (d, p) Pople style basis set, the energies calculated at the same level of theory for the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) of the investigated molecules have also been reported here. For the internal rotation around the single bond of the studied molecules, the corresponding Potential Energy Surfaces (PESs) were produced again at B3LYP/6-311++G (d, p) theory level. The results of the calculations have demonstrated that the substituent groups are effective on the dihedral angle exposed to the rotation operation.