Determining the intermolecular structure in the S-0 and S-1 states of the phenol dimer by rotationally resolved electronic spectroscopy
SourceChemphyschem, 7, 6, (2006), pp. 1241-1249
Article / Letter to editor
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Molecular and Biophysics
SubjectMolecular and Biophysics
The rotationally resolved UV spectra of the electronic origins of five isotopomers of the phenol dimer hove been measured. The complex spectra are analyzed using a fitting strategy based on a genetic algorithm. The intermolecular geometry parameters have been determined from the inertial parameters for both electronic states and compared to the results of ob initio calculations. In the electronic ground state, a larger hydrogen-bond length than in the ob initio calculations is found together with a smaller tilt angle of the aromatic rings, which shows a more pronounced dispersion interaction. In the electronically excited state, the hydrogen-bond length decreases, as has been found for other hydrogen-bonded clusters of phenol, and the two aromatic rings are tilted less toward each other.
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