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

• The compound was characterized by spectroscopic methods (FT-IR and NMR).
• Quantum chemical computations of title compound were performed with DFT/B3LYP/6-311++G(d,p) level.
• The calculated results were compared with experimental results.
• NLO and MEP analysis of the compound were studied.

The synthesis, spectroscopic (IR, 1H and 13C 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) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated using the density functional method (DFT) 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.