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首页> 外文期刊>Materials Science and Engineering >Investigation on growth, physico-chemical properties, density functional theory and anti-microbial studies of a new organic acentric NLO crystal: Bis (2-aminobenzimidazolium) phthalate
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Investigation on growth, physico-chemical properties, density functional theory and anti-microbial studies of a new organic acentric NLO crystal: Bis (2-aminobenzimidazolium) phthalate

机译：新型有机无心NLO晶体：邻苯二甲酸双（2-氨基苯并咪唑鎓）晶体的生长，理化性质，密度泛函理论和抗菌研究

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摘要

Highly transparent NLO crystal bis (2-aminobenzimidazolium) phthalate (B2ABP) was successfully grown by solvent evaporation method. The lattice parameters and crystalline nature were confirmed by X-ray diffraction studies. The FT-IR and Raman spectrum were used to assert the various functional groups present in title compound. NMR studies evidently portray the molecular structure of the grown crystals. A UV study shows the high transmittance range of B2ABP crystal. Photoluminescence study shows sharp emission peak. The mechanical stability of the grown crystal was investigated by Vickers microhardness test. Etching studies were carried for the grown crystal. The dielectric studies have been carried out as a function of frequency at different temperatures. SHG efficiency was found to be 1.9 times greater than that of standard KDP. Laser damage threshold value for B2ABP was found to be 2.2 GW/cm(2). Melting point of B2ABP was studied by means of TG-DTA studies. HOMO-LUMO energy gap and first order hyperpolarizability value was theoretically predicted. The anti-microbial activity of B2ABP was determined.
机译：通过溶剂蒸发法成功地生长了高度透明的NLO晶体双（2-氨基苯并咪唑鎓）邻苯二甲酸酯（B2ABP）。通过X射线衍射研究证实了晶格参数和晶体性质。 FT-IR和拉曼光谱用于确定标题化合物中存在的各种官能团。 NMR研究显然描绘了所生长晶体的分子结构。紫外线研究表明B2ABP晶体具有高透射率范围。光致发光研究显示出尖锐的发射峰。通过维氏显微硬度测试研究了生长晶体的机械稳定性。对生长的晶体进行了蚀刻研究。已经在不同温度下根据频率进行了介电研究。发现SHG效率是标准KDP的1.9倍。发现B2ABP的激光损伤阈值为2.2 GW / cm（2）。通过TG-DTA研究了B2ABP的熔点。理论上预测了HOMO-LUMO的能隙和一阶超极化率。测定了B2ABP的抗微生物活性。

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