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Pendant amine bases speed up proton transfers to metals by splitting the barriers

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Indexed by:期刊论文

Date of Publication:2012-01-01

Journal:CHEMICAL COMMUNICATIONS

Included Journals:SCIE、Scopus

Volume:48

Issue:37

Page Number:4450-4452

ISSN No.:1359-7345

Abstract:By using density functional theory on [FeFe]-hydrogenase mimics we deconvolute the function of pendant amine bases in proton transfer to and from the metal center. By dividing the high free energy barrier into one high enthalpy-low entropy barrier and one with a low enthalpy-high entropy, a lower free energy barrier is reached.

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