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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Origin of teh Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution
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Origin of teh Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution

机译：从气相到溶液的卤代乙酸酸度顺序反转的起源

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摘要

The change in the relatie acidities of the haloacetic acids on going from the gas phase to aqueous solution has been studied via ab initio calcualtioins for the gas phase, the SCIPCM reaction field model for an aprotic polar solvent, and Monte Carlo statistical mechanics for aqueous solution. The relative gas phase acidities of acetic acid, the haloacetic acids and trifluoroacetic acid are well reproduced at the B3P86/6-311+G~** and G2 levels of theory. The reaction field model reduced the relative acidities of fluoro- and bromoacetic acids to a value close to that found in aqueous solution, but it only reproduced half of the observed net effect of going from the gas phase to aqueous solution. Since the remainder of the solvent effect was probably due to hydrogen bonding, Monte Carlo calculations were carried out and they were in satisfactory accord with the aqueous solutioin pK_a's.
机译：通过气相的从头算出钙糊精，非质子极性溶剂的SCIPCM反应场模型以及水溶液的蒙特卡洛统计力学，研究了从气相到水溶液时卤乙酸的相对酸度的变化。 。在理论值的B3P86 / 6-311 + G〜**和G2水平，可以很好地再现出乙酸，卤代乙酸和三氟乙酸的相对气相酸性。反应场模型将氟乙酸和溴乙酸的相对酸度降低到接近水溶液中的相对酸度，但是它仅重现了从气相到水溶液的净效应的一半。由于剩余的溶剂效应可能是由于氢键所致，因此进行了蒙特卡洛计算，并且与水溶液中的水溶性pK_a令人满意。

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