Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study

Aqueous solvation of benzene dicarboxylate dianions (BCD2-) was studied by means of photoelectron spectroscopy and molecular dynamics simulations. Photoelectron spectra of hydrated o- and p-BCD2- with up to 25 water molecules were obtained. An even−odd effect was observed for the p-BCD2- system as a...

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Veröffentlicht in:	Journal of Physical Chemistry A 2005-06, Vol.109 (23), p.5042-5049
Hauptverfasser:	Minofar, Babak, Vrbka, Luboš, Mucha, Martin, Jungwirth, Pavel, Yang, Xin, Wang, Xue-Bin, Fu, You-Jun, Wang, Lai-Sheng
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions AROMATICS Benzene Derivatives - chemistry Carboxylic Acids - chemistry Computer Simulation Electrons ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY METHYLATION Models, Molecular MOLECULAR DYNAMICS METHOD Photochemistry PHOTOELECTRON SPECTROSCOPY POLARIZABILITY Quantum Theory SOLUTES SOLVATION Solvents - chemistry Spectrum Analysis Water - chemistry
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