Structural, Spectroscopic, Quantum Chemical, RDG, AIM, ELF, Fukui, O-H horizontal ellipsis N Hydrogen Bonding and NLO Activity of 2-Hydroxy-2-Phenyl Acetophenone Oxime: Experimental and Theoretical Approach

In the present work, organic 2-hydroxy-2-phenyl acetophenone oxime (2H2PAO) single crystal was synthesized and characterized by FT-IR, FT-Raman, UV-Vis, NMR spectra. The optimized geometrical parameters were computationally obtained at DFT/B3LYP level of theory. Harmonic vibrational frequencies were calculated and the spectral assignments have been done by potential energy distribution (PED) analysis using NCA method. The natural bond orbital (NBO), atoms in molecule (AIM) and Hirshfeld surface analysis and RDG were applied to evaluate the relative strength of hydrogen bond interactions and represent their effect on the stabilities of molecular arrangement. The chemical stability and NLO activity of title compound were evaluated by HOMO-LUMO analysis. MEP and Fukui function analysis recognizes the nucleophilic and electrophilic regions of the molecule and the chemical implication of molecule have been explained using ELF and LOL analysis. Photo-excitation of 2H2PAO has been examined to understand its light emitting behavior. Thermal stability of the grown crystal was examined by TG/DTA analysis to understand the withstanding temperature of 2H2PAO.

Automated summary

A single crystal of organic 2-hydroxy-2-phenyl acetophenone oxime (2H2PAO) was synthesized and characterized using FT-IR, FT-Raman, UV-Vis, and NMR spectra. DFT/B3LYP calculations were performed to obtain the optimized geometrical parameters. Spectral assignments were done using potential energy distribution (PED) analysis. Various analysis methods were used to evaluate the strength of hydrogen bond interactions and their effect on molecular stability. The chemical stability, NLO activity, and light emitting behavior of 2H2PAO were also analyzed. Thermal stability of the crystal was examined to determine its withstanding temperature.