Heinrich-Heine-Universität, Institut für Physikalische Chemie I, D-40225 Düsseldorf, Germany.
J Chem Phys. 2013 Jan 14;138(2):024321. doi: 10.1063/1.4773468.
The structures of syn and anti 6-methoxyindole have been determined in the electronic ground and excited states using rotationally resolved electronic spectroscopy and high level ab initio calculations. Second order coupled cluster theory predicts the lowest excited singlet states to be heavily mixed and the transition dipole moments to depend strongly on the geometries. From the analysis of the rovibronic spectra of seven isotopomers, the absolute orientation of the transition dipole moment within the principle axis frame was determined to be L(b)-like for both conformers.
利用旋转分辨电子光谱和高精度从头算计算，确定了顺式和反式 6-甲氧基吲哚在电子基态和激发态下的结构。二级耦合簇理论预测最低激发单线态严重混合，跃迁偶极矩强烈依赖于几何形状。通过对七种同位素异构体的振转光谱的分析，确定了在主轴框架内跃迁偶极矩的绝对取向对于两种构象均为 L(b)-型。
