Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, ~(13)C, ~1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method

摘要

The Fourier transform infrared (FT-IR) and FT-Raman of 4-[(4-aminobenzene) sulfonyl] aniline have been recorded and analyzed. The equilibrium geometry, harmonic vibrational frequencies have been investigated with the help of HF and DFT methods with 6-31G(d,p) as basis set. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The ~1H and ~(13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO method. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The linear polarizability (α) and the first order hyperpolarizability (β) values of the investigated molecule have been computed using DFT quantum mechanical calculations. UV-vis spectrum of the compound was recorded and electronic properties, such as HOMO and LUMO energies were also performed. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.