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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Gas-Phase Experimental and Theoretical Near Edge X-ray Absorption Fine Structure Study of 2-Mercaptobenzothiazole
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Gas-Phase Experimental and Theoretical Near Edge X-ray Absorption Fine Structure Study of 2-Mercaptobenzothiazole

机译：2-巯基苯并噻唑的气相实验和理论近边缘X射线吸收精细结构研究

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摘要

Near edge X-ray absorption fine structure (NEXAFS) spectra of 2-mercaptobenzothiazole have been investigated from experimental and theoretical points of view High-resolution NEXAFS spectra (total-ion-yield) have been obtained in the gas phase near the carbon and nitrogen K-edges, and sulfur L_(2,3)-edges using synchrotron radiation. The experimental data are interpreted with the help of static-exchange (STEX) ab initio calculations for the different edges and compared with previously reported experimenetal and theoretical spectra of a similar molecule, the 2-mercaptobenzoxazole. The good agreement between experimental and theory allows for a detailed discussion and assignment of the various features observed. A vibrational progression at the C K-edge is also identified in the highly resolved experimental spectrum.
机译：从实验和理论的角度研究了2-巯基苯并噻唑的近边缘X射线吸收精细结构（NEXAFS）光谱，在碳和氮附近的气相中获得了高分辨率NEXAFS光谱（总离子产率）使用同步加速器辐射的K边缘和硫L_（2,3）-边缘。实验数据借助静态交换（STEX）从头算出的不同边缘进行解释，并与先前报道的类似分子2-巯基苯并恶唑的实验和理论光谱进行比较。实验与理论之间的良好协议允许对观察到的各种特征进行详细的讨论和分配。在高度解析的实验光谱中，还可以确定C K边缘处的振动进程。

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