Sökning: onr:"swepub:oai:lup.lub.lu.se:1e85f47c-93d6-42f5-9b5b-b2243265c2a0" >
Targeting Intermedi...
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
-
Yu, Lian (författare)
-
Greco, Claudio (författare)
-
Bruschi, Maurizio (författare)
-
visa fler...
-
- Ryde, Ulf (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
-
De Gioia, Luca (författare)
-
Reiheet, Markus (författare)
-
visa färre...
-
(creator_code:org_t)
- 2011-03-28
- 2011
- Engelska.
-
Ingår i: Inorganic Chemistry. - : American Chemical Society (ACS). - 1520-510X .- 0020-1669. ; 50:9, s. 3888-3900
- Relaterad länk:
-
https://portal.resea... (primary) (free)
-
visa fler...
-
http://dx.doi.org/10...
-
https://lup.lub.lu.s...
-
https://lup.lub.lu.s...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- In this work, we employ density functional theory to assign vibrational signatures of [FeFe]-hydrogenase intermediates to molecular structures. For this purpose, we perform an exhaustive analysis of structures and harmonic vibrations of a series of CN and CO containing model clusters of the [FeFe]-hydrogenase enzyme active site considering also different charges, counterions, and solvents. The pure density functional BP86 in combination with a triple-xi polarized basis set produce reliable molecular structures as well as harmonic vibrations. Calculated CN and CO stretching vibrations are analyzed separately. Scaled vibrational frequencies are then applied to assign intermediates,in [FeFe]-hydrogenase's reaction cycle. The. " results nicely complement the previous studies of Darensbourg and The infrared spectrum of the H-ox form is in very good agreement with the calculated Spectrum of the (FeFeII)-Fe-I-model complex featuring a free coordination site at the distal Fe atom, as well as, With the calculated spectra of the complexes in which H-2 or H2O are coordinated at this site The spectrum of H-red measured from Desulfovibrio desulfuricans is compatible with a mixture of a (FeFeI)-Fe-I species with all terminal COs, and a (FeFeI)-Fe-I species with protonated dtma ligand, while the spectrum of H-red recently measured from Chlamydomonas reinhardtii is compatible with a mixture of a (FeFeI)-Fe-I species with a bridged CO, and a (FeFeII)-Fe-II species with a terminal hydride bound to the Fe atom.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas