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Probing the Acidity of p-Substituted Phenols in the Excited State: Electronic Spectroscopy of the p-Cyanophenol–Water Cluster

✍ Scribed by Christoph Jacoby ; Marcel Böhm; Chau Vu; Christian Ratzer; Michael Schmitt

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
151 KB
Volume
7
Category
Article
ISSN
1439-4235

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✦ Synopsis

Abstract

The hydrogen bond structure of the p__‐cyanophenol–water cluster has been determined in the ground and first excited electronic state by rotationally resolved UV spectroscopy. The water molecule is__ trans__‐linearly bound to the hydroxy group of the__ p__‐cyanophenol moiety, with hydrogen bond distances considerably shorter in both electronic states than in the similar phenol‐water cluster. The structure of the cluster has been elucidated by ab initio calculations at various levels of theory and compared to the experimental findings. The barriers to internal rotation of the water moiety were determined experimentally to be 275 and 183 cm__^−1^__for the ground and excited state, respectively. Hydrogen bond distances and the energy barrier to water torsion correlate with the p__K~a~values of different substituted phenols for both electronic states.

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