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

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 investigat...

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Published inPhysical chemistry chemical physics : PCCP Vol. 19; no. 32; pp. 21364 - 21372
Main Authors Schneider, Michael, Wilke, Martin, Hebestreit, Marie-Luise, Ruiz-Santoyo, José Arturo, Álvarez-Valtierra, Leonardo, Yi, John T, Meerts, W Leo, Pratt, David W, Schmitt, Michael
Format Journal Article
LanguageEnglish
Published England 16.08.2017
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Summary: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 S state.
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ISSN:1463-9076
1463-9084
DOI:10.1039/c7cp04401a