Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5054
Title: The effects of molecular association on mutual diffusion in acetone
Authors: Chan, TC
Ma, NL
Chen, N
Keywords: Association
Organic compounds
Hydrogen bonds
Chromatography
Ab initio calculations
Orbital calculations
Solvent effects
Diffusion
Issue Date: 8-Aug-1997
Publisher: American Institute of Physics
Source: Journal of chemical physics, 8 Aug. 1997, v. 107, no. 6, p. 1890-1895 How to cite?
Journal: Journal of chemical physics 
Abstract: Limiting mutual diffusion coefficients of aromatic compounds in acetone have been measured at 298.2 K by using the chromatographic peak-broadening method. The data of the polar and nonpolar pseudoplanar solutes are compared, and the effects of molecular association on diffusion as well as the solvation numbers are determined. It is found that the effects of hydrogen bonding are such that –OH>–NH₂>–SH, and that the solvation numbers are approximately equal for solutes containing the same polar group. Using ab initio molecular orbital theory, molecular solute–acetone interaction energies have been calculated. There exists a nearly linear relationship between the interaction energy and the effect of solute–solvent association on diffusion. The applicability of the rough-hard-sphere theory to the diffusion of associated molecules is discussed.
URI: http://hdl.handle.net/10397/5054
ISSN: 1089-7690 (online)
0021-9606 (print)
DOI: 10.1063/1.474539
Rights: © 1997 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in T. C. Chan, N. L. Man & N. Chen et al., J. Chem. Phys. 107, 1890 (1997) and may be found at http://link.aip.org/link/?jcp/107/1890.
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