Experimental and density functional theory (DFT): A dual approach to study the various important properties of monohydrated L-proline cadmium chloride for nonlinear optical applications

Shkir Mohd.; Muhammad Shabbir; AlFaify S.

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Experimental and density functional theory (DFT): A dual approach to study the various important properties of monohydrated L-proline cadmium chloride for nonlinear optical applications

机译：实验和密度泛函理论（DFT）：研究非线性光学应用中一水合L-脯氨酸氯化镉的各种重要特性的双重方法

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In the current work we have applied the experimental and quantum chemical techniques to study the electro-optical and nonlinear optical properties of L-proline cadmium chloride monohydrate (LPCCM). Synthesis and good quality single crystals of LPCCM were grown (size = 20 mm x 12 mm x 10 mm). Crystal structure was confirmed by powder X-ray diffraction study. The calculated FT-IR and FT-Raman frequencies were analyzed. Detailed optical studies were carried out and various optical parameters are calculated. Using density functional theory, molecular geometry of LPCCM was optimized within framework of B3LYP/6-31G*. The calculated HOMO-LUMO energy gap of 5.484 eV and transition energy of 5.565 eV has been found in semi-quantitative agreement with experimental results. The value of dipole moment and first hyperpolarizability of LPCCM are found to be 2 and 6 times respectively, higher than that of urea. The obtained results reveal that the titled compound is a good candidate for nonlinear applications having an excellent transparency trade-off value. (C) 2015 Elsevier B.V. All rights reserved.

机译：在当前的工作中，我们已经应用实验和量子化学技术来研究L-脯氨酸氯化镉一水合物（LPCCM）的电光学和非线性光学性质。生长了LPCCM的合成物和高质量的单晶（尺寸= 20 mm x 12 mm x 10 mm）。通过粉末X射线衍射研究确认了晶体结构。分析了计算的FT-IR和FT-Raman频率。进行了详细的光学研究，并计算了各种光学参数。使用密度泛函理论，在B3LYP / 6-31G *的框架内优化了LPCCM的分子几何结构。在与实验结果的半定量吻合中发现，计算出的HOMO-LUMO能隙为5.484 eV，跃迁能为5.565 eV。发现LPCCM的偶极矩值和第一次超极化率分别是尿素的2倍和6倍。所得结果表明，该标题化合物对于具有优异透明度权衡值的非线性应用是很好的候选者。（C）2015 Elsevier B.V.保留所有权利。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2015年第null期|共8页
作者
Shkir Mohd.; Muhammad Shabbir; AlFaify S.;
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IR and Raman spectroscopy; Crystal growth; X-ray diffraction; Optical study; Nonlinear optical material; DFT;

机译：红外和拉曼光谱;晶体生长;X射线衍射;光学研究;非线性光学材料;DFT;

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1. Experimental and density functional theory (DFT): A dual approach to study the various important properties of monohydrated L-proline cadmium chloride for nonlinear optical applications [J] . Shkir Mohd., Muhammad Shabbir, AlFaify S. Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2015,第Null期

机译：实验和密度泛函理论（DFT）：研究非线性光学应用中一水合L-脯氨酸氯化镉的各种重要特性的双重方法
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Experimental and density functional theory (DFT): A dual approach to study the various important properties of monohydrated L-proline cadmium chloride for nonlinear optical applications

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