Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule


ERDOĞDU Y.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.106, pp.25-33, 2013 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 106
  • Publication Date: 2013
  • Doi Number: 10.1016/j.saa.2012.12.043
  • Title of Journal : SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Page Numbers: pp.25-33
  • Keywords: Esculetin, DFT, FT-IR, FT-Raman and FT-NMR, SIMPLE COUMARINS, NBO ANALYSIS, DERIVATIVES, SPECTROSCOPY, APOPTOSIS, HARDNESS, DFT

Abstract

In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and analyzed. The molecular geometry, harmonic vibrational frequencies, chemical shifts, HOMO, LUMO energies and molecular electrostatic potential map of ESC have been calculated by using Density Functional Theory (B3LYP) with 6-311G++(d,p), cc-pVDZ, cc-pVQZ and cc-pVTZ basis sets. (C) 2012 Elsevier B.V. All rights reserved.