Rotationally resolved electronic spectroscopy of 5-methoxyindole.
Rotationally resolved electronic spectroscopy of 5-methoxyindole.
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5-甲氧基吲哚的旋转分辨电子光谱。
DOI：
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发表时间：
2010
影响因子：
4.4
通讯作者：
M. Schmitt
中科院分区：
文献类型：
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作者：
C. Brand;Olivia Oeltermann;D. Pratt;R. Weinkauf;W. Meerts;W. J. van der Zande;K. Kleinermanns;M. Schmitt
用进化策略方法测量和分析了5-甲氧基吲哚（5 MOI）的无振动源和8个振动带的转动分辨电子光谱。实验结果进行了比较从头计算的结果。所有的电子振动带可以解释为一个单一的构象，这无疑已被证明是从其旋转常数和激发能的反构象的吸收。对于反式和顺式构象，计算出a（1）L（a）/（1）L（B）能隙大于4000 cm（-1），使得两种状态之间的电子振动耦合非常小，从而解释了为什么5 MOI的光谱与母体分子吲哚的光谱非常不同。
Rotationally resolved electronic spectra of the vibrationless origin and of eight vibronic bands of 5-methoxyindole (5MOI) have been measured and analyzed using an evolutionary strategy approach. The experimental results are compared to the results of ab initio calculations. All vibronic bands can be explained by absorption of a single conformer, which unambiguously has been shown to be the anti-conformer from its rotational constants and excitation energy. For both anti- and syn-conformers, a (1)L(a)/(1)L(b) gap larger than 4000 cm(-1) is calculated, making the vibronic coupling between both states very small, thereby explaining why the spectrum of 5MOI is very different from that of the parent molecule, indole.