掺杂 CdSO4 的 L-Valine 晶体的溶解模型和光学特性

IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
D. Vidhya , G. Susithra , S. Ramalingam , Niraj Kumar , Muthukkumaran Karthikeyan
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引用次数: 0

摘要

事实证明,利用晶体计算溶解模型可以有效确定晶体介质中的分子结构组合,为优化晶体特性提供宝贵的见解。本研究的重点是确定晶体内分子条带的排列,这对于识别有源平面和非线性光学(NLO)特性的存在至关重要。为了深入研究晶体的复杂性,我们开发了一个计算模型,并进行了构象分析,以确保 NLO 特性。掺杂 CdSO4 的 L-Valine 金属有机复合物晶体是通过熔融冷冻技术合成的。通过构建计算模型,阐明了在已确认的正交晶格内子平面的形成。分子电荷分布与电荷梯度分散的映射有助于识别化学势抑制及其等势节点域。对核心碳临界点电子密度势的估算提供了进一步的见解。通过筛选控制参数,研究了分子电子含量对 NLO 特性的化学动力学影响。观察到异核键的非弹性散射能力增强了提升电势。图解了退化能态的交互前沿轨道,并深入分析了分子区的化学势。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals

Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals
The utilization of computational solvation models for crystals proves effective in determining the amalgamation of molecular structures within the crystal medium, offering valuable insights into optimized crystal properties. This study focuses on identifying the arrangement of molecular strips within the crystal, crucial for recognizing active planes and the presence of non-linear optical (NLO) properties. To delve into the crystal's intricacies, a computational model was developed, and conformational analysis was conducted to ensure NLO property. The synthesis of the CdSO4-doped L-Valine metallo-organic complex crystal was achieved through the melt-freezing technique. The computational model was constructed to elucidate the formation of sub-planes within a confirmed orthorhombic crystal lattice. Mapping the molecular charge distribution with the dispersion of charge gradient facilitated the identification of chemical potential inhibition and its equipotential nodal domains. The estimation of electron density potential over critical points of the core carbons provided further insights. Chemical dynamics on the electron content of molecules for NLO properties were investigated by screening control parameters. The inelastic scattering ability of heteronuclear bonds for enhancing boosting potential was observed. Interactive frontier orbitals of degenerate energy states were illustrated, and the chemical potential of molecular zones was analyzed in-depth.
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来源期刊
CiteScore
3.50
自引率
7.70%
发文量
492
审稿时长
3-8 weeks
期刊介绍: The Journal of the Indian Chemical Society publishes original, fundamental, theorical, experimental research work of highest quality in all areas of chemistry, biochemistry, medicinal chemistry, electrochemistry, agrochemistry, chemical engineering and technology, food chemistry, environmental chemistry, etc.
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