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|Title:||The effects of molecular association on mutual diffusion in acetone|
Ma, N. L.
Ab initio calculations
|Publisher:||American Institute of Physics|
|Source:||Journal of chemical physics, 8 Aug. 1997, v. 107, no. 6, p. 1890-1895.|
|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.|
|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.|
|Appears in Collections:||ABCT Journal/Magazine Articles|
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