C. Henrichs, Marie-Luise Hebestreit, Daniel Krügler
Feb 15, 2021
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Journal
Journal of Molecular Structure
Abstract
Abstract The geometry changes of two rotamers of 1,3-dimethoxybenzene were determined from a combined fit of line intensities in fluorescence emission spectra, obtained via pumping different vibronic transition and the changes of rotational constants upon electronic excitation. The so determined changes are compared to the results of ab initio approximate coupled cluster singles and doubles (CC2) calculations. The bond length variations in the aromatic ring follow the calculated electron density differences from the coupled cluster wavefunctions and are in agreement with excitation to an 1 L b -state for the C 2 v symmetric B-conformer.