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首页> 外文期刊>RSC Advances >A new organic NLO material isonicotinamidium picrate (ISPA): crystal structure, structural modeling and its physico-chemical properties
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A new organic NLO material isonicotinamidium picrate (ISPA): crystal structure, structural modeling and its physico-chemical properties

机译：一种新的有机NLO材料苦味异烟酸铵（ISPA）：晶体结构，结构建模及其理化性质

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摘要

A novel organic nonlinear optical (NLO) crystal, isonicotinamidium picrate (ISPA) was synthesized and grown by the slow evaporation method. Formation of the new crystalline compound was confirmed by a single crystal X-ray diffraction study. The title compound crystallizes in the monoclinic crystal system with the space group of P2(1). DFT was carried out to calculate the bond lengths and bond angles. Structural parameters obtained from single crystal XRD and DFT studies are in good agreement with each other. The frontier energy gaps calculated theoretically are useful to understand the charge transfer taking place in the molecule. Polarizability of the ISPA compound is found using Penn gap analysis and the Clausius-Mossotti equation. The UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region with the lower cut-off wavelength of 469 nm. The four independent tensor coefficients of dielectric permittivity were found to be epsilon(11) = 1.42, epsilon(22) = 4.62, epsilon(33) = 6.23 and epsilon(13) = 5.56 from the dielectric measurements. The titular compound ISPA is thermally stable up to 229 degrees C assessed by thermogravimetric and differential thermal (TG-DTA) analyses. The specific heat capacity of ISPA is found to be 3.49 J g(-1) K-1. The laser induced surface damage threshold of the grown crystal was measured to be 0.22537 GW cm(-2) for 1064 nm Nd:YAG laser radiation. Nonlinear refractive index (n(2)), absorption coefficient (beta) and third order nonlinear susceptibility (X-(3)) were determined using the Z-scan technique. The optical limiting study revealed that the transmitted output power increases linearly with the input power up to the irradiance of around 3.25 mW mm(-2).
机译：通过缓慢蒸发法合成并生长了一种新型的有机非线性光学（NLO）晶体，即苦味异烟酸铵（ISPA）。通过单晶X射线衍射研究证实了新的结晶化合物的形成。标题化合物在单斜晶体系统中以P2（1）/ n的空间基团结晶。进行DFT以计算结合长度和结合角。从单晶XRD和DFT研究获得的结构参数彼此非常吻合。理论上计算出的前沿能隙有助于理解分子中发生的电荷转移。使用Penn间隙分析和Clausius-Mossotti方程可以找到ISPA化合物的极化率。 UV-vis-NIR光谱研究表明，生长的晶体在整个可见光区域都是透明的，其截止波长较低，为469 nm。从介电测量中发现四个独立的介电常数张量系数为epsilon（11）= 1.42，epsilon（22）= 4.62，epsilon（33）= 6.23和epsilon（13）= 5.56。通过热重和差热（TG-DTA）分析评估，标称化合物ISPA在高达229摄氏度时具有热稳定性。发现ISPA的比热容为3.49 J g（-1）K-1。对于1064 nm Nd：YAG激光辐射，生长晶体的激光诱导表面损伤阈值测量为0.22537 GW cm（-2）。使用Z扫描技术确定了非线性折射率（n（2）），吸收系数β和三阶非线性磁化率（X-（3））。光学极限研究表明，传输的输出功率随着输入功率的增加而线性增加，直到辐照度约为3.25 mW mm（-2）。

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