Issue 37, 2012
From the journal:

Chemical Communications

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

Ying Wang,a   Mei Wang,b   Licheng Sunbc  and  Mårten S. G. Ahlquist*a  

* Corresponding authors

a Division of Theoretical Chemistry & Biology, School of Biotechnology, KTH Royal Institute of Technology, 106 91 Stockholm, Sweden
E-mail: mahlquist@theochem.kth.se

b State Key Laboratory of Fine Chemicals, DUT-KTH Joint Education and Research Centre on Molecular Devices, Dalian University of Technology, 116012 Dalian, China

c Department of Chemistry, School of Chemical Science and Engineering, KTH Royal Institute of Technology, 100 44 Stockholm, Sweden

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.

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

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Article information

DOI
https://doi.org/10.1039/C2CC00044J
Article type
Communication
Submitted
03 Jan 2012
Accepted
16 Mar 2012
First published
16 Mar 2012

Chem. Commun., 2012,48, 4450-4452

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

Y. Wang, M. Wang, L. Sun and M. S. G. Ahlquist, Chem. Commun., 2012, 48, 4450 DOI: 10.1039/C2CC00044J

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