Molecular structure, spectroscopic properties and quantum chemical calculations of a novel 2,2 '-Dicarboxy-4,4 '-(propane-2,2-di-yl)diphenol

AYDIN F., ALPASLAN G., Unver H.

JOURNAL OF MOLECULAR STRUCTURE, vol.1076, pp.704-712, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1076
  • Publication Date: 2014
  • Doi Number: 10.1016/j.molstruc.2014.08.021
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.704-712
  • Keywords: Bisphenol A, Spectroscopy, DFT, MEP, NLO, NONLINEAR-OPTICAL PROPERTIES, DENSITY-FUNCTIONAL THEORY, BISPHENOL-A, VIBRATIONAL-SPECTRA, MICRO-RAMAN, FT-IR, COMPUTATIONS, DERIVATIVES, CONTINUUM, ENERGIES
  • Ankara University Affiliated: Yes

Abstract

The synthesis, spectroscopic (IR, H-1 and C-13 NMR chemical shifts) investigations of 2,2'-Dicarboxy-4,4'-(propane-2,2-di-yl)diphenol molecule have been confirmed. Molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the compound in the ground state have been calculated using the density functional method (OFT) with 6-311G++(d,p) basis set. The calculated values are in good agreement with the experimental values. The energetic behavior of the compound in solvent media has been examined using B3LYP method with the 6-311G++(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the compound decreases with increasing polarity of the solvent. Besides, molecular electrostatic potential (MEP), non-linear optical (NLO) properties of the compound have been investigated by using theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.