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Solvent-Mediated Folding of a Doubly Charged Anion
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SYSNO ASEP 0101026 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Solvent-Mediated Folding of a Doubly Charged Anion Title Sdružování dvojnásobně nabitého aniontu zprostředkované rozpouštědlem Author(s) Yang, X. (US)
Fu, Y. J. (US)
Wang, X. B. (US)
Slavíček, Petr (UFCH-W) RID
Mucha, Martin (UFCH-W)
Jungwirth, Pavel (UFCH-W)
Wang, L. S. (US)Source Title Journal of the American Chemical Society. - : American Chemical Society - ISSN 0002-7863
Roč. 126, - (2004), s. 876-883Number of pages 8 s. Language eng - English Country US - United States Keywords photoelectron spectroscopy ; molecular dynamics ; water bridge Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z4040901 - UFCH-W Annotation The microsolvation of the suberate dianion, -O2C(CH2)(6)CO2-, with two separate charge centers was studied by photoelectron spectroscopy and molecular dynamics simulation one solvent molecule at a time for up to 20 waters. It is shown that the two negative charges are solvated in the linear suberate alternately. As the solvent number increases, the negative charges are screened and a conformation change occurs at 16 waters, where the cooperative hydrogen bonding of water is large enough to overcome the Coulomb repulsion and pull the two negative charges closer through a water bridge. This conformation change, revealed both from the experiment and from the simulation, is a manifestation of the hydrophilic and hydrophobic forces at the molecular level. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2005
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