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Different protonation equilibria of 4-methylimidazole and acetic acid
Gu, Wei; Helms, Volkhard
2007In Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 8 (17), p. 2445-2451
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Abstract :
[en] Dynamic protonation equilibria in water of one 4-methylimidazole molecule as well as for pairs and groups consisting of 4-methylimidazole, acetic acid and bridging water molecules are studied using Q-HOP molecular dynamics simulation. We find a qualitatively different protonation behavior of 4-methylimidazole compared to that of acetic acid. On one hand, deprotonoted, neutral 4-methylimidazole cannot as easily attract a freely diffusing extra proton from solution. Once the proton is bound however, it remains tightly bound on a time scale of tens of nanoseconds. In a linear chain composed of acetic acid, a separating water molecule and 4-methylimidazole, an excess proton is equally shared between 4-methylimidozole and water. When a water molecule is linearly placed between two acetic acid molecules, the excess proton is always found on the central water. On the other hand, an excess proton in a 4-methylimidazole-water-4-methylimidozole chain is always localized on one of the two 4-methylimidozoles. These findings are of interest to the discussion of proton transfer along chains of amino acids and water molecules in biomolecules.
Disciplines :
Chemistry
Author, co-author :
Gu, Wei 
Helms, Volkhard
Language :
English
Title :
Different protonation equilibria of 4-methylimidazole and acetic acid
Publication date :
2007
Journal title :
Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry
ISSN :
1439-7641
Publisher :
Wiley-VCH Verlag Gmbh, Weinheim, Germany
Volume :
8
Issue :
17
Pages :
2445-2451
Peer reviewed :
Peer Reviewed verified by ORBi
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since 09 July 2013

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