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Updated: Jul 12, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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电荷转移对N,N-二甲基兰氨酸和朱洛利丁第一个超极化性的影响:基于DFT的比较研究

Usha Mandal1, Hasibul Beg2, Ajay Misra3

  • 1Department of Chemistry, Vidyasagar University, Midnapore, 721101, India.

Journal of molecular modeling
|October 27, 2023
PubMed
概括

这项研究研究了N,N-二甲基氨 (DMA) 和朱洛利丁 (JLD) 衍生物的非线性光学 (NLO) 特性. 由于增强的电荷分布,替代化合物表现出更高的NLO反应,在它们的最大吸收频率下具有最佳性能.

关键词:
在 DFT/CAM-B3LYPYP 中.第一个超极化能力.频率分散的频率分散.超雷利散射 (HRS) 是一种超雷利散射.紫外线和紫外线的光谱.

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