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Synthesis, crystal growth, physicochemical properties and quantum chemical investigations of a D–π–A type organic single crystal: 2-amino-5-nitropyridinium p-phenolsulfonate (2A5NPP) for nonlinear optical (NLO) applications
CrystEngComm ( IF 2.6 ) Pub Date : 2017-08-18 00:00:00 , DOI: 10.1039/c7ce01202k V. Sivasubramani 1, 2, 3, 4 , V. Mohankumar 1, 2, 3, 4 , M. Senthil Pandian 1, 2, 3, 4 , P. Ramasamy 1, 2, 3, 4
CrystEngComm ( IF 2.6 ) Pub Date : 2017-08-18 00:00:00 , DOI: 10.1039/c7ce01202k V. Sivasubramani 1, 2, 3, 4 , V. Mohankumar 1, 2, 3, 4 , M. Senthil Pandian 1, 2, 3, 4 , P. Ramasamy 1, 2, 3, 4
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Efficient organic nonlinear optical (NLO) 2-amino-5-nitropyridinium p-phenolsulfonate (2A5NPP) single crystals have been grown by slow cooling method using methanol as a solvent. Single crystal X-ray diffraction (SXRD) analysis revealed the unit cell parameters of the grown crystal. The morphology of the grown crystal was identified by single crystal XRD analysis as well. The crystallinity of the title crystal was studied by powder X-ray diffraction (PXRD) analysis. The presence of functional groups was determined by FTIR spectral analysis. The optical transmittance revealed that the grown crystal is transparent in the visible and NIR region with a lower cutoff wavelength of 408 nm. The chemical etching analysis showed that the grown crystal has a lower etch pit density (EPD). The title compound is thermally stable up to 200 °C, as assessed by thermogravimetric (TG) and differential thermal analysis (DTA). The photocurrent (Ip) and dark current (Id) values were found to be 5.3 × 10−11 A and 3.3 × 10−11 A at 50 V, respectively, by photoconductivity analysis. A dielectric study was carried out to find the distribution of charges within the crystal. Theoretical calculations were performed using the B3LYP/6-311++G(d,p) level basis set. The structural parameters of 2A5NPP were studied using the DFT method and the calculated results were compared with the experimental values. The charge transfer characteristic of the title compound was studied by frontier molecular orbital (FMO) analysis. The first-order hyperpolarizability of the 2A5NPP molecule was found to be 2.9 × 10−29 e.s.u, which is 37 times higher compared to the reference urea molecule. The Mulliken charge of the obtained molecule was theoretically analyzed. Hydrogen bonding of the obtained molecule was confirmed by NBO analysis. The Kurtz–Perry powder technique was used to evaluate the second harmonic generation (SHG) efficiency of the title crystal and it was found to be 22 times that of the reference KDP material.
中文翻译：
D–π–A型有机单晶的合成，晶体生长，物理化学性质和量子化学研究：对氨基苯磺酸的2-氨基-5-硝基吡啶鎓对苯二酚磺酸盐（2A5NPP），用于非线性光学（NLO）应用
高效有机非线性光学（NLO）2-氨基-5-硝基吡啶鎓p使用甲醇作为溶剂，通过缓慢冷却法生长了β-苯酚磺酸盐（2A5NPP）单晶。单晶X射线衍射（SXRD）分析显示了生长晶体的晶胞参数。还通过单晶XRD分析鉴定了生长的晶体的形态。通过粉末X射线衍射（PXRD）分析研究了标题晶体的结晶度。通过FTIR光谱分析确定官能团的存在。光学透射率表明，生长的晶体在可见光和NIR区域是透明的，具有较低的截止波长408nm。化学蚀刻分析表明，生长的晶体具有较低的蚀刻坑密度（EPD）。通过热重分析（TG）和差热分析（DTA）评估，标题化合物在高达200°C的温度下具有热稳定性。通过光电导分析，发现在50 V时I p）和暗电流（I d）值分别为5.3×10 -11 A和3.3×10 -11A。进行了介电研究以发现晶体内的电荷分布。理论计算是使用B3LYP / 6-311 ++ G（d，p）水平基集进行的。用DFT方法研究了2A5NPP的结构参数，并将计算结果与实验值进行了比较。通过前沿分子轨道（FMO）分析研究了标题化合物的电荷转移特性。发现2A5NPP分子的一阶超极化率为2.9×10 -29esu，是参考尿素分子的37倍。理论上分析了所得分子的Mulliken电荷。通过NBO分析确认了获得的分子的氢键。Kurtz-Perry粉末技术用于评估标题晶体的二次谐波生成（SHG）效率，发现它是参考KDP材料的22倍。
更新日期：2017-09-13
中文翻译：
D–π–A型有机单晶的合成，晶体生长，物理化学性质和量子化学研究：对氨基苯磺酸的2-氨基-5-硝基吡啶鎓对苯二酚磺酸盐（2A5NPP），用于非线性光学（NLO）应用
高效有机非线性光学（NLO）2-氨基-5-硝基吡啶鎓p使用甲醇作为溶剂，通过缓慢冷却法生长了β-苯酚磺酸盐（2A5NPP）单晶。单晶X射线衍射（SXRD）分析显示了生长晶体的晶胞参数。还通过单晶XRD分析鉴定了生长的晶体的形态。通过粉末X射线衍射（PXRD）分析研究了标题晶体的结晶度。通过FTIR光谱分析确定官能团的存在。光学透射率表明，生长的晶体在可见光和NIR区域是透明的，具有较低的截止波长408nm。化学蚀刻分析表明，生长的晶体具有较低的蚀刻坑密度（EPD）。通过热重分析（TG）和差热分析（DTA）评估，标题化合物在高达200°C的温度下具有热稳定性。通过光电导分析，发现在50 V时I p）和暗电流（I d）值分别为5.3×10 -11 A和3.3×10 -11A。进行了介电研究以发现晶体内的电荷分布。理论计算是使用B3LYP / 6-311 ++ G（d，p）水平基集进行的。用DFT方法研究了2A5NPP的结构参数，并将计算结果与实验值进行了比较。通过前沿分子轨道（FMO）分析研究了标题化合物的电荷转移特性。发现2A5NPP分子的一阶超极化率为2.9×10 -29esu，是参考尿素分子的37倍。理论上分析了所得分子的Mulliken电荷。通过NBO分析确认了获得的分子的氢键。Kurtz-Perry粉末技术用于评估标题晶体的二次谐波生成（SHG）效率，发现它是参考KDP材料的22倍。
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