Successful application of TD-DFT in transient absorption spectra assignment.
Successful application of TD-DFT in transient absorption spectra assignment.
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DOI：
10.1021/ol047766e
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发表时间：
2005-01
期刊：
影响因子：
5.2
通讯作者：
Liang Shen;Hong-yu Zhang;Hong-Fang Ji
中科院分区：
文献类型：
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作者：
Liang Shen;Hong-yu Zhang;Hong-Fang Ji
【反应：尽管时间分辨光谱技术在研究各种化学和生物过程中得到了广泛的应用，但是对于所观察到的瞬态物质，例如，姜黄素衍生的自由基在这里，我们报告的时间依赖密度泛函理论与B3LYP功能和适当的基组可以提供可靠的吸收光谱的碳和氧为中心的自由基来自姜黄素，这表明潜在的理论方法，帮助分配瞬态光谱。
[Reaction: see text] Despite the wide application of time-resolved spectra technology in investigating various chemical and biological processes, it is still a great challenge to give an unambiguous spectra assignment for observed transient species, e.g., the curcumin-derived radicals. Here we report that time-dependent density functional theory with the B3LYP functional and an appropriate basis set can give reliable absorption spectra for carbon- and oxygen-centered radicals derived from curcumin, which indicates the potential of theoretical methods in helping assign transient spectra.