FT-IR and Raman vibrational analysis, B3LYP and M06-2X simulations of 4-bromomethyl-6-tert-butyl-2H-chromen-2-one

SERT Y., Puttaraju K. B., Keskinoglu S., Shivashankar K., UCUN F.

JOURNAL OF MOLECULAR STRUCTURE, vol.1079, pp.194-202, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1079
  • Publication Date: 2015
  • Doi Number: 10.1016/j.molstruc.2014.09.043
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.194-202
  • Keywords: FT-IR, Raman, DFT, Coumarin, NORMAL-COORDINATE ANALYSIS, UV-VIS SPECTRA, AB-INITIO HF, COUMARIN DERIVATIVES, MOLECULAR-STRUCTURE, ENERGY DISTRIBUTION, DFT CALCULATIONS, NBO ANALYSIS, HOMO-LUMO
  • Yozgat Bozok University Affiliated: Yes

Abstract

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bacteriostatic and anti-tumor molecule namely, 4-bromomethyl-6-tert-butyl-2H-chromen-2-one have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Raman spectra (4000-100 cm(-1)) of the compound in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d, p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.