| Determining the intermolecular structure in the S0 and S1 states of the phenol dimer by rotationally resolved electronic spectroscopy. | |
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MedLine Citation:
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PMID: 16680792 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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The rotationally resolved UV spectra of the electronic origins of five isotopomers of the phenol dimer have 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 ab initio calculations. In the electronic ground state, a larger hydrogen-bond length than in the ab 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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Authors:
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Michael Schmitt; Marcel Böhm; Christian Ratzer; Daniel Krügler; Karl Kleinermanns; Ivo Kalkman; Giel Berden; W Leo Meerts |
Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Chemphyschem : a European journal of chemical physics and physical chemistry Volume: 7 ISSN: 1439-4235 ISO Abbreviation: Chemphyschem Publication Date: 2006 Jun |
Date Detail:
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Created Date: 2006-06-06 Completed Date: 2007-07-12 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100954211 Medline TA: Chemphyschem Country: Germany |
Other Details:
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Languages: eng Pagination: 1241-9 Citation Subset: - |
Affiliation:
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Institut für Physikalische Chemie, Universitätsstrasse 26.43.02, 40225 Düsseldorf, Germany. mschmitt@uni-duesseldorf.de |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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