Dynamic protonation equilibrium of solvated acetic acid

Wei Gu; Tomaso Frigato; Tjerk P. Straatsma; Volkhard Helms

doi:10.1002/anie.200603583

Dynamic protonation equilibrium of solvated acetic acid

Wei Gu, Tomaso Frigato, Tjerk P. Straatsma, Volkhard Helms

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

(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.

Original language	English
Pages (from-to)	2939-2943
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	46
Issue number	16
DOIs	https://doi.org/10.1002/anie.200603583
State	Published - 2007
Externally published	Yes

Keywords

Acidity
Carboxylic acids
Molecular dynamics
Proton transfer
Reaction mechanisms

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10.1002/anie.200603583

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abstract = "(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 {\AA}.",

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AU - Gu, Wei

AU - Frigato, Tomaso

AU - Straatsma, Tjerk P.

AU - Helms, Volkhard

PY - 2007

Y1 - 2007

N2 - (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.

AB - (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.

KW - Acidity

KW - Carboxylic acids

KW - Molecular dynamics

KW - Proton transfer

KW - Reaction mechanisms

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M3 - Article

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AN - SCOPUS:34250880733

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JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 16

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Dynamic protonation equilibrium of solvated acetic acid

Abstract

Keywords

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