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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole
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Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole

机译：吲哚，2,3-二氢-7-氮杂吲哚和3-甲酰基吲哚的碳和氮k缘Nexafs光谱

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摘要

The near-edge X-ray absorption fine structure (NEXAFS) spectra of indole, 2,3-dihydro-7-azaindole, and 3-formylindole in the gas phase have been measured at the carbon and nitrogen K-edges. The spectral features have been interpreted based on density functional theory (DFT) calculations within the transition potential (TP) scheme, which is accurate enough for a general description of the measured C 1s NEXAFS spectra as well as for the assignment of the most relevant features. For the nitrogen K-edge, the agreement between experimental data and theoretical spectra calculated with TP-DFT was not quite satisfactory. This discrepancy was mainly attributed to the many-body effects associated with the excitation of the core electron, which are better described using the time-dependent density functional theory (TDDFT) with the rangeseparated hybrid functional CAM-B3LYP. An assignment of the measured N is NEXAFS spectral features has been proposed together with a complete description of the observed resonances. Intense transitions from core levels to unoccupied antibonding pi* states as well as several transitions with mixed-valence/Rydberg or pure Rydberg character have been observed in the C and N K-edge spectra of all investigated indoles.
机译：测量了吲哚、2,3-二氢-7-氮杂吲哚和3-甲酰吲哚在气相中的近边缘X射线吸收精细结构（NEXAFS）光谱。根据密度泛函理论（DFT）在跃迁势（TP）方案中的计算，对光谱特征进行了解释，该方案的精度足以对测量的C 1s NEXAFS光谱进行一般描述，并可用于分配最相关的特征。对于氮K边，用TP-DFT计算的实验数据和理论光谱之间的一致性不太令人满意。这种差异主要归因于与核心电子激发相关的多体效应，这可以用含时密度泛函理论（TDDFT）和距离分离混合泛函CAM-B3LYP更好地描述。提出了测量的N is NEXAFS光谱特征的分配，以及对观测到的共振的完整描述。在所有研究的吲哚的C和N K边光谱中，观察到了从核能级到未被占据的反键π*态的强烈跃迁，以及具有混合价态/里德堡或纯里德堡性质的几个跃迁。

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