The structure of 5-cyanoindole in the ground and the lowest electronically excited singlet states, deduced from rotationally resolved electronic spectroscopy and ab initio theory
The structure of 5-cyanoindole in the ground and the lowest electronically excited singlet states, deduced from rotationally resolved electronic spectroscopy and ab initio theory
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DOI：
10.1039/c2cp41094j
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发表时间：
2012-01-01
影响因子：
3.3
通讯作者：
Schmitt, Michael
中科院分区：
文献类型：
--
作者：
Oeltermann, Olivia;Brand, Christian;Schmitt, Michael
利用5-氰基吲哚（5-cyanoindole，5CI）无振动电子源的旋转分辨光谱，测定了5CI的电子基态和最低激发单重态的结构和电子性质.与大多数其他吲哚衍生物相比，5CI的最低激发态被确定为具有L-a特征。传统的近似耦合团簇单双模型（CC 2）不能正确描述激发态的几何结构。尽管如此，如赫尔韦格等人（Phys. Chem. Chem. Phys.，2008，10，1159）导致激发态的非常好的几何参数。
The structure and electronic properties of the electronic ground and the lowest excited singlet states of 5-cyanoindole (5CI) were determined using rotationally resolved spectroscopy of the vibrationless electronic origin of 5CI. In contrast to most other indole derivatives, the lowest excited state of 5CI is determined to be of L-a character. The conventional approximate coupled cluster singles and doubles model (CC2) fails to describe the geometry of the excited state correctly. Nevertheless, scaling the spin components of equal and opposite spins within the CC2 model as proposed by Hellweg et al. (Phys. Chem. Chem. Phys., 2008, 10, 1159) resulted in very good geometry parameters for the excited state.