Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2012-01-01

Journal: CHEMICAL COMMUNICATIONS

Included Journals: Scopus、SCIE

Volume: 48

Issue: 37

Page Number: 4450-4452

ISSN: 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.