Abstract New organic non-centrosymmetric Schiff base material 4-Nitro-benzoic acid (3-ethoxy-2-hydroxy-benzylidene)-hydrazide was synthesized and grown as single crystal by slow evaporation solution growth technique. Single crystal X-ray diffraction reveals the noncentrosymmetric nature of the grown crystal with space group Pna21. The nonlinear efficiency of the grown material was studied by Kurtz-Perry powder technique and found to be 0.7 times that of KDP. The photoluminescence emission of the grown crystal shows emission at 360 nm. The mechanical stability of the crystal was examined by Vicker's microhardness study and the yield strength of the material was calculated. Low dielectric constant at higher frequencies was observed from dielectric measurements. Reduction in charge carriers when the sample was illuminated by halogen lamp proves the negative photoconductivity of the sample. In addition, quantum chemical calculations were carried out using density functional theory for the NEH molecule optimized at B3LYP/6-31 + G (d, p) basis set to calculate its frontier molecular orbital, electrostatic potential and Mulliken charge analysis.

中文翻译：

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4-硝基-苯甲酸（3-乙氧基-2-羟基-苄叉）-酰肼的光学、电学、机械和理论研究：一种新型席夫碱有机NLO材料

摘要 合成了新型有机非中心对称席夫碱材料4-硝基-苯甲酸（3-乙氧基-2-羟基-亚苄基）-酰肼，并采用缓慢蒸发溶液生长技术将其生长为单晶。单晶 X 射线衍射揭示了具有空间群 Pna21 的生长晶体的非中心对称性质。通过Kurtz-Perry粉末技术研究了生长材料的非线性效率，发现是KDP的0.7倍。生长晶体的光致发光发射显示在 360 nm 处发射。晶体的机械稳定性通过维氏显微硬度研究来检验，并计算出材料的屈服强度。从介电测量中观察到较高频率下的低介电常数。当样品被卤素灯照射时电荷载流子的减少证明了样品的负光电导性。此外，使用密度泛函理论对在 B3LYP/6-31 + G (d, p) 基组优化的 NEH 分子进行量子化学计算，以计算其前沿分子轨道、静电势和马利肯电荷分析。