Spectroscopic characterization and structural insights of 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione using vibrational, optical, electronic spectra, reduced density gradient and quantum chemical calculations

The molecule 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione was investigated by experimental and theoretical spectroscopic methodologies. The structural and spectroscopic data of the molecule in the ground state were calculated by density functional method (B3LYP) with 6-311G(d,p) basis set. The vibrational frequencies were calculated and were compared with experimental FT-IR and FT-Raman spectral data. The stability and charge delocalization of the molecule were studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed by time-dependent TD-DFT approach. The orbital contributions of the molecule were done by density of energy states (DOSs). The HOMO and LUMO energies were also determined. The softness and electrophilicity indices for selected atomic sites were determined. Based on electron density weak interactions of the studied molecule are identified with the aid of RDG analysis. The chemical reactivity sites have been revealed by fukui function and molecular electrostatic potential (MEP) analysis. The SHG efficiency was examined by the Kurtz and Perry powder reflection technique. The third-order nonlinear optical property of title compound was studied by laser induced surface damage threshold and Z-scan techniques. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The molecule 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione was investigated using experimental and theoretical spectroscopic methodologies. Various properties such as vibrational frequencies, charge delocalization, UV-Visible spectrum, and solvents effects were analyzed. The study also looked into orbital contributions, HOMO and LUMO energies, as well as softness and electrophilicity indices of the molecule. Electron density weak interactions and chemical reactivity sites were identified, and nonlinear optical properties were examined using different techniques.