title: Pendant amine bases speed up proton transfers to metals by splitting the barriers.
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.
authors.affiliation: Division of Theoretical Chemistry & Biology, School of Biotechnology, KTH Royal Institute of Technology, 106 91 Stockholm, Sweden.
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.forename: Mei
authors.initials: M
authors.lastname: Wang
authors.forename: Licheng
authors.initials: L
authors.lastname: Sun
authors.forename: Mårten S G
authors.initials: MS
authors.lastname: Ahlquist
mesh_terms: D000588:Amines / Q000737:chemistry*; D040761:Biomimetic Materials / Q000737:chemistry; D007501:Iron / Q000737:chemistry*; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry; D011522:Protons
chemical_list: D000588:Amines; D009942:Organometallic Compounds; D011522:Protons; D007501:Iron