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Determination of the Geometry Change of the Phenol Dimer upon Electronic Excitation

✍ Scribed by Robert Brause; Monika Santa; Michael Schmitt; Karl Kleinermanns

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 218 KB
Volume: 8
Category: Article
ISSN: 1439-4235
DOI: 10.1002/cphc.200700127

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✦ Synopsis

Abstract

The change of the phenol dimer (PH2) structure upon electronic excitation is determined by a Franck–Condon analysis of the intensities in the ﬂuorescence emission spectra obtained via excitation of seven different vibronic bands. A total of 547 emission band intensities are ﬁtted, together with the changes of rotational constants upon electronic excitation of ﬁve isotopomers. These rotational constants are taken from previously published [Schmitt et al. ChemPhysChem 2006, 7, 1241–1249] high‐resolution LIF measurements. The geometry change upon electronic excitation of the ππ* state of the donor moiety can be described by a strong shortening of the hydrogen bond, a shortening of the CO bond in the donor moiety, an overall symmetric expansion of the donor phenol ring, and a nearly unchanged acceptor moiety. The resulting geometry changes are interpreted on the basis of ab initio calculations.

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