title: Solvent-mediated folding of a doubly charged anion.
abstract: The microsolvation of the suberate dianion, -O2C(CH2)6CO2-, 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.
authors.affiliation: Department of Physics, Washington State University, 2710 University Drive, Richland, Washington 99352, USA.
authors.forename: Xin
authors.initials: X
authors.lastname: Yang
authors.forename: You-Jun
authors.initials: YJ
authors.lastname: Fu
authors.forename: Xue-Bin
authors.initials: XB
authors.lastname: Wang
authors.forename: Petr
authors.initials: P
authors.lastname: Slavícek
authors.forename: Martin
authors.initials: M
authors.lastname: Mucha
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
authors.forename: Lai-Sheng
authors.initials: LS
authors.lastname: Wang