Spectroscopic Characterization of Solvent-Mediated Folding in Dicarboxylate Dianions

The relationship between conformational changes of suberate dianions in water clusters and the corresponding spectroscopic characteristics were studied theoretically and by IR spectroscopy (see picture for the charge displacement associated with the excitation of the carboxylate symmetric stretching...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2011-04, Vol.50 (16), p.3807-3810
Main Authors: Wende, Torsten, Wanko, Marius, Jiang, Ling, Meijer, Gerard, Asmis, Knut R., Rubio, Angel
Format: Article
Language:English
Subjects:
Anions - chemistry
carboxylic acids
Dicarboxylic Acids - chemistry
hydrates
IR spectroscopy
molecular dynamics
Molecular Dynamics Simulation
solvent effects
Solvents - chemistry
Spectrophotometry, Infrared
Thermodynamics
Water - chemistry
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Summary:The relationship between conformational changes of suberate dianions in water clusters and the corresponding spectroscopic characteristics were studied theoretically and by IR spectroscopy (see picture for the charge displacement associated with the excitation of the carboxylate symmetric stretching modes). Folded structures are stabilized by the formation of additional hydrogen bonds between the solvated dianion and H2O molecules and should thus be retained in larger, microhydrated clusters.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201006485