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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >A dual approach to study the electro-optical properties of a noncentrosymmetric L-asparagine monohydrate
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A dual approach to study the electro-optical properties of a noncentrosymmetric L-asparagine monohydrate

机译：一种研究非致对称L-天冬酰胺一水合物的电光性能的双方法

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In this work we reports the experimental and theoretical investigation on an organic noncentrosymmetric monohydrated L-asparagine (LAM) molecule. LAM single crystals were grown in specially designed beaker for the first time. Structural confirmation was done by identifying the vibrational modes using IR and FT-Raman spectroscopic studies. The ultra violet-visible-near infrared absorbance, diffuse reflectance spectra were recorded in the spectral range 190-2500 nm. The optical transparency was calculated and found to be similar to 80%. Its optical band gap was calculated found to be similar to 5.100 eV. Density functional theory (DFT) was employed to optimize the molecular geometry of LAM using B3LYP/6-31G* basis set of theory. The HOMO-LUMO energy gap of 6.047 eV and transition energy of 176 nm (f(0) = 0.024) have been found in semi-quantitative agreement with our experimental results. The dipole moment, polarizability and first hyperpolarizability were calculated at the same level of theory. The obtained results reveals that the titled compound can be a decent contender for nonlinear applications. (C) 2014 Elsevier B.V. All rights reserved.
机译：在这项工作中，我们报道了对有机非团体二核单水合物L-天冬酰胺（LAM）分子的实验和理论研究。第一次在专门设计的烧杯中生长林单晶。通过使用IR和FT-Raman光谱研究识别振动模式来完成结构确认。在频谱范围内记录了近紫紫上可见的近红外吸光度，弥漫反射光谱在190-2500nm的光谱范围内。计算光学透明度并发现类似于80％。计算其光学带隙，发现类似于5.100eV。使用密度函数理论（DFT），用于使用B3LYP / 6-31G *的理论施加林的分子几何形状。 6.047 EV和176nm的过渡能量的Homo-Lumo能量差距已在半定量协议中发现了与我们的实验结果的半定量协议。在相同的理论水平下计算偶极矩，极化性和第一个超极化性。所得结果表明，标题的化合物可以是非线性应用的体面伴膜。 （c）2014 Elsevier B.V.保留所有权利。

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