Yang Xin, Fu You-Jun, Wang Xue-Bin, Slavícek Petr, Mucha Martin, Jungwirth Pavel, Wang Lai-Sheng
Department of Physics, Washington State University, 2710 University Drive, Richland, Washington 99352, USA.
J Am Chem Soc. 2004 Jan 28;126(3):876-83. doi: 10.1021/ja038108c.
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.
