Structural, proton-transfer, thermodynamic and nonlinear optical studies of (E)-2-((2-hydroxyphenyl)iminiomethyl)phenolate.

Recently, the study of imine-bridged organics is interested in proton-transfer and photo-responsive material fields. Herein, we make a investigation on the structural, thermodynamic and nonlinear optical properties of (E)-2-((2-hydroxyphenyl)iminiomethyl)phenolate (HPIMP). The structural varieties of the studied compound are characterized by the X-ray single crystal diffraction and vibrational spectral techniques, as well as the vibrational spectral bands are precisely ascribed to the studied structure with the aid of DFT theoretical calculations. The experimental results of the FT-IR and X-ray measurements supply good proofs to reveal the proton-transfer procedures of HPIMP, and exhibit that the studied compound is a good proton-transfer model. In addition, the thermodynamic properties are obtained from the theoretical vibrations of the optimized HPIMP. The linear polarizability (α(0)) and first-order hyperpolarizabilities (β(0)) respectively present the values of 26.28 Å(3) and 7.41×10(-30) cm(5)/esu predicated theoretically by the DFT-B3lYP method at 6-31G(d) level, which indicates that the studied compound is a promising nonlinear optical material candidate.