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Issue 32, 2017
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Rotationally resolved electronic spectroscopy of the rotamers of 1,3-dimethoxybenzene

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Abstract

Conformational assignments in molecular beam experiments are often based on relative energies, although there are many other relevant parameters, such as conformer-dependent oscillator strengths, Franck–Condon factors, quantum yields and vibronic couplings. In the present contribution, we investigate the conformational landscape of 1,3-dimethoxybenzene using a combination of rotationally resolved electronic spectroscopy and high level ab initio calculations. The electronic origin of one of the three possible planar rotamers (rotamer (0,180) with both substituents pointing at each other) has not been found. Based on the calculated potential energy surface of 1,3-dimethoxybenzene in the electronic ground and lowest excited state, we show that this can be explained by a distorted non-planar geometry of rotamer (0,180) in the S1 state.

Graphical abstract: Rotationally resolved electronic spectroscopy of the rotamers of 1,3-dimethoxybenzene

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Publication details

The article was received on 30 Jun 2017, accepted on 24 Jul 2017 and first published on 27 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP04401A
Citation: Phys. Chem. Chem. Phys., 2017,19, 21364-21372
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    Rotationally resolved electronic spectroscopy of the rotamers of 1,3-dimethoxybenzene

    M. Schneider, M. Wilke, M. Hebestreit, J. A. Ruiz-Santoyo, L. Álvarez-Valtierra, J. T. Yi, W. L. Meerts, D. W. Pratt and M. Schmitt, Phys. Chem. Chem. Phys., 2017, 19, 21364
    DOI: 10.1039/C7CP04401A

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