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標題: DFT-Based linear solvation energy relationships for the infrared spectral shifts of acetone in polar and nonpolar organic solvents
作者: Chang, C.M.
關鍵字: soft-acid-base;induced frequency-shifts;local reactivity descriptors;water partition-coefficients;cation-exchanged zeolites;chemical-reactivity;intermolecular reactivity;chlorinated benzenes;hardness differences;molecular-properties
Project: Journal of Physical Chemistry A
期刊/報告no:: Journal of Physical Chemistry A, Volume 112, Issue 11, Page(s) 2482-2488.
Linear solvation energy relationships (LSER) established using solvation free energy and density functional theory (DFT)-based reactivity descriptors are for the first time documented in this study. The solvent-induced shifts of the carbonyl (C=O) stretching frequency of acetone in 21 organic solvents including polar protic, dipolar aprotic, and nonpolar solvents are examined. Results of the multiple regression analysis have shown that four descriptors, namely, (1) the solvation free energy of solute in continuous dielectric medium, (2) the global interaction energy of the solute-solvent system, (3) the maximum electrostatic. potential on the hydrogen atom of the solvent molecule, and (4) the maximum condensed nucleophilic Fukui function (or nucleophilic condensed local softness) of the solvent molecule, those which considered both the nonspecific and specific effects of solute-solvent interactions, can be incorporated in a multiparameter equation for constructing the present DFT-based LSER.
ISSN: 1089-5639
DOI: 10.1021/jp710118r
Appears in Collections:土壤環境科學系

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