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电子吸收和振动光谱及 L-缬氨醇琥珀酸盐的非线性光学性质。

Electronic absorption and vibrational spectra and nonlinear optical properties of L-valinium succinate.

机构信息

Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015, Kerala, India.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jan;85(1):66-73. doi: 10.1016/j.saa.2011.09.013. Epub 2011 Sep 16.

Abstract

FT-Raman and FTIR techniques have been applied to investigate the potential nonlinear optical material l-valinium succinate. A detailed interpretation of the vibrational spectra was carried out with the aid of potential energy distribution analysis. Density functional theory is applied to explore the nonlinear optical properties of the molecule. Good consistency is found between the calculated results and the experimental data for IR and Raman spectra. The natural bond orbital analysis confirms the occurrence of strong intramolecular N-H⋯O hydrogen bonding.

摘要

FT-Raman 和 FTIR 技术已被应用于研究潜在的非线性光学材料 L-缬氨醇琥珀酸盐。借助势能分布分析,对振动光谱进行了详细的解释。应用密度泛函理论研究了分子的非线性光学性质。对于红外和拉曼光谱,计算结果与实验数据之间存在良好的一致性。自然键轨道分析证实了强烈的分子内 N-H⋯O 氢键的发生。

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