Study of Spectroscopic and Second-Order Nonlinear Optical Properties of N-(2 and 4-Chlorophenyl) Acetamide

In the present study, the structural properties of N-(2-chlorophenyl)acetamide (N2ClA) and N-(4-chlorophenyl)acetamide (N4ClA) have been studied extensively using Density Functional Theory (DFT) employing B3LYP exchange correlation. The geometry of the molecules has been fully optimized at B3LYP/6-311++G(d,p) level of theory. The vibrational spectra were calculated and fundamental vibrations were assigned based on the scaled theoretical wavenumbers. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecules have been calculated using the Gauge-Invariant Atomic Orbital (GIAO) method. A study on the electronic properties of present compounds, such as HOMO and LUMO energies, has been performed. To investigate second order non linear optical properties of molecules, the electric dipole moment μ, polarizability α and the hyper polarizability β were computed. Finally, geometric parameters, vibrational bands and chemical shifts were compared with available experimental data of the molecules