Kundu, Achintya; Watanabe, Hidekazu; Yamaguchi, Shoichi; Tahara, Tahei
Agreement between Experimentally and Theoretically Estimated Orientational Distributions of Solutes at the Air/Water Interface
JOURNAL OF PHYSICAL CHEMISTRY C, 117:8887-8891, MAY 2 2013

Linear and nonlinear polarization-sensitive spectroscopic techniques are employed to determine the orientational distributions of solute molecules adsorbed at the air/water interface. Each solute molecule shows very broad orientational distribution with a standard deviation ranging from 16 degrees to 21 degrees. The experimentally determined orientational distributions are well reproduced by classical molecular dynamics simulations. The good agreement between experimental results and theoretical calculations enables us to elucidate how the orientational distribution at the air/water interface is controlled by the chemical structure of the solute molecules.

DOI:10.1021/jp402674u

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