Spectroscopic Comparison of 4-Isopropyl-N, N-Bis (4-Azidophenyl) Aniline molecule (IPAPA): DFT and MEP Analysis
Journal of the Institute of Science and Technology
Nuclear magnetic resonance, vibrational, structural and electronic properties for 4isopropyl-N, N-Bis (4-azidophenyl) aniline (IPAPA) were determined by quantum chemical calculations of the DFT method. The results were compared with experimental 1 H-NMR spectral data. Theoretical chemical calculations and experimental values were in harmony. The band gap of HOMO -LUMO indicates that the IPAPA molecule is chemically active and has charge transfer in the monomer. In addition, molecular
... olecular electrostatic potential (MEPS) maps were drawn to identify the reactive regions of the IPAPA molecule. Hybrid functional B3LYP and hybrid exchange-correlation functional named CAM-B3LYP methods of density functional theory (DFT) were selected as the study method. In both methods, molecular optimization and electronic properties were obtained by using 6-311 ++ G (d, p) base set. In addition, HOMO and LUMO energies have been used to identify spherical reactivity and to determine chemical stability.