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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Solvent Effect on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl-Substituted Alcohols
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Theoretical Study of the Solvent Effect on Functional Group Properties and on the Charge Distribution and Acidity of Alkyl-Substituted Alcohols

机译：溶剂对烷基取代醇的官能团性质以及电荷分布和酸度影响的理论研究

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摘要

For a number of functional groups, the group electronegativity and hardness in the gas phase and in different solvents was calculated using the recently introduced self-consistent isodensity polarized continuum model (SCI-PCM). The results indicate that the groups become less electronegative and less hard with increasing dielectric constant. Using the calculated functional group properties and Sanderson's electronegativity equalization principle, charge distributions in the alkyl alcohols X-OH and their conjugated bases XO~- (with X = -CH_3, -CH_2CH_3, and -CH(CH_3)_2 are determined in solution. The calculated charge distributions are used in a study of the inversion of alkyl alcohol acidity from gas phase to aqueous solution. Relative acidities are calculated in the gas phase and in aqueous solution for methanol, ethanol, 2-propanol and tert-butanol. The experimentally observed inversion of the acidity sequences of these systems is reproduced, and special importance is assigned to the stabilization energy of the conjugate bases in both media.
机译：对于许多官能团，使用最近引入的自洽等密度极化连续谱模型（SCI-PCM）计算了气相和在不同溶剂中的基团电负性和硬度。结果表明，随着介电常数的增加，这些基团的负电性和硬度降低。利用计算出的官能团性质和桑德森电负性均化原理，确定了烷基醇X-OH及其共轭碱XO〜-（其中X = -CH_3，-CH_2CH_3和-CH（CH_3）_2）中的电荷分布。计算出的电荷分布用于研究烷基醇酸度从气相转化为水溶液的过程，计算出气相和水溶液中甲醇，乙醇，2-丙醇和叔丁醇的相对酸度。观察到的这些系统的酸性序列的逆转被复制，并且特别重要的是赋予两种介质中共轭碱的稳定能。

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