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Issue 29, 2012
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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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Abstract

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 La 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.

Graphical abstract: 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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Publication details

The article was received on 05 Apr 2012, accepted on 18 May 2012 and first published on 18 May 2012


Article type: Paper
DOI: 10.1039/C2CP41094J
Citation: Phys. Chem. Chem. Phys., 2012,14, 10266-10270
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    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

    O. Oeltermann, C. Brand, B. Engels, J. Tatchen and M. Schmitt, Phys. Chem. Chem. Phys., 2012, 14, 10266
    DOI: 10.1039/C2CP41094J

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