Add time:07/22/2019         Source:sciencedirect.com

In recent years, the imine-bridged organics has been one of the hot spots in the field of photo-responsive materials. Herein, N-(5-chloro-2-hydroxyphenyl)-(3-hydroxyphenyl)-methalimine (CHPHPMI) was synthesized by a condensation reaction of 3-hydroxybenzaldehyde and 2-amino-4-chlorophen with formic acid as catalyst in ethanol solvent, and characterized by the single crystal X-ray diffraction and FT-IR measurement techniques as well as theoretical calculations. The studied molecule adopts trans configuration about the central CN bond, in which a five-numbered ring is formed by an intramolecular hydrogen bonding OH⋯N. The adjacent molecules are linked by three kinds of intermolecular hydrogen bonds to form a one-dimensional columnar supermolecular structure along b axis in the monoclinic crystal system with space group P21. The spectral bands were assigned to the molecular structure in details with the aid of the theoretical calculation. Furthermore, the physical parameters of thermodynamics, NLO, atomic charges, natural bond orbitals and frontier molecular orbitals were presented by the theoretical analysis for the studied molecule. The first-order hyperpolarizability of CHPHPMI is 30 times that of urea. The studied molecule presents the molecular battery characteristics connected by six directional batteries in a parallel–series mode to transport electrons in a long range. The HOMO and LUMO orbitals with an energy gap 3.632 eV are responsible for the nonlinear optical and electron-transfer properties. The electron-behavioral characteristics of the studied molecule indicate the studied compound will be an excellent molecular semiconductor candidate of photovoltaic materials.

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