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Structural changes of 1,2-diphenoxyethane upon electronic excitation from a combined Franck-Condon/rotational constants fit

Journal of Molecular Structure, ISSN: 0022-2860, Vol: 1270, Page: 133896
2022
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The geometry changes of the tgt - and the ttt -rotamer of 1,2-diphenoxyethane 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, which were taken from [E.G. Buchanan, P.S. Walsh, D.F. Plusquellic, T.S. Zwier, J. Chem. Phys. 138 (2013) 204313]. The so determined geometry changes are compared to the results of ab initio spin-component-scaled approximate coupled cluster singles and doubles (SCS-CC2) calculations.

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