Dynamic protonation equilibrium of solvated acetic acid

被引:13
作者
Gu, Wei
Frigato, Tomaso
Straatsma, Tjerk P.
Helms, Volkhard [1 ]
机构
[1] Univ Saarland, Zentrum Bioinformat, D-66041 Saarbrucken, Germany
[2] Pacific NW Natl Lab, Div Math & Comp Sci, Richland, WA 99352 USA
关键词
acidity; carboxylic acids; molecular dynamics; proton transfer; reaction mechanisms;
D O I
10.1002/anie.200603583
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
(Figure Presented) Taking the long way home: The dynamic protonation equilibrium between acetic acid and a water box is studied by molecular dynamics simulations. Two types of motion are found: 1) the proton is swapped rapidly between acetic acid and a hydrogen-bonded water molecule (see picture); 2) the proton escapes into the bulk volume and rebinds to acetic acid only at a separation of roughly 5 Å. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
引用
收藏
页码:2939 / 2943
页数:5
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