Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H- pyrazol-3-yl)-4H-naphto[2,3-d][1,3] oxazin-4-one molecule


SERT Y. , GÜMÜŞ M. , Kamaci V., GÖKCE H., KANİ İ., KOCA İ.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, vol.16, no.5, 2017 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 16 Issue: 5
  • Publication Date: 2017
  • Doi Number: 10.1142/s0219633617500390
  • Title of Journal : JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Abstract

In this present study, the experimental and theoretical vibrational frequencies of an important pharmacological molecule 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3] oxazin-4-one have been researched. The experimental FT-IR and laser-Raman spectra of the title compound have been taken in the region (4000-400 cm(-1)) and (4000-100 cm(-1)), respectively. The vibrational modes and optimized structure parameters have been computed by using DFT/B3LYP methods with 6-311++G(d, p) basis set. In our calculations, Gaussian 09W software program has been used. Assignments of theoretical vibrations have been obtained by potential energy distribution analysis using VEDA 4 software program. This program is important because it performs assignments with 10% precision. We have obtained a fairly good agreement between experimental and theoretically obtained results, and these results have supported the literature. Additionally, we have examined the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, the other related molecular energy values, nuclear magnetic resonance (C-13 and H-1-proton) chemical shifts, and UV-Vis wavelengths (electronic absorption wavelengths of the title compound) by using the mentioned calculation level. The nonlinear optical properties of the title compound have also been determined by using DFT/B3LYP/6-311++G(d, p) level.