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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >DFT-Based linear solvation energy relationships for the infrared spectral shifts of acetone in polar and nonpolar organic solvents
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DFT-Based linear solvation energy relationships for the infrared spectral shifts of acetone in polar and nonpolar organic solvents

机译：极性和非极性有机溶剂中丙酮的红外光谱位移的基于DFT的线性溶剂化能量关系

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摘要

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.
机译：使用基于溶剂化自由能和基于密度泛函理论（DFT）的反应性描述符建立的线性溶剂化能量关系（LSER）首次记录在本研究中。考察了溶剂在21种有机溶剂（包括极性质子，偶极非质子和非极性溶剂）中丙酮的羰基（C = O）拉伸频率的变化。多元回归分析的结果表明，有四个描述符，即（1）连续介电介质中溶质的溶剂化自由能，（2）溶质-溶剂体系的整体相互作用能，（3）最大静电。可以结合溶剂分子氢原子上的电势，以及（4）可以考虑溶剂分子的最大缩合亲核Fukui功能（或亲核缩合局部柔软度），这些均考虑了溶质-溶剂相互作用的非特异性和特异性作用在多参数方程中用于构建当前基于DFT的LSER。

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