Electronic Structure Determination of [Fe]-hydrogenase model complexes

dc.contributor.advisorSzilagyi, Robert
dc.contributor.authorMurray, Kevin
dc.date.accessioned2013-03-07T15:08:52Z
dc.date.available2013-03-07T15:08:52Z
dc.date.issued2013-03
dc.descriptionAbstract Onlyen_US
dc.description.abstractHydrogenases are a class of metalloenzymes that catalyze the reversible oxidation of dihydrogen to protons. The mononuclear [Fe]-hydrogenases form a unique family of hydrogenase enyzmes in that they function as hydrogen forming methylene-tetrahydromethanopterin dehydrogenases (Hmd). They catalyze the reversible reduction of N5,N10-methyltetrahydromethanopterin with H2 to N5,N10-methylenetetrahydromethanopterin and a proton. In order to understand the electronic structure of the active site of this enzyme, which features a single low-spin iron center, we have studied a series of [Fe]-hydrogenase model complexes provided by a collaborator from Switzerland. X-ray absorption spectroscopy (XAS) data were taken at the S K- and Fe L-edges in order to investigate the electronic structure of these compounds. The studies complexes allowed for a comparative analysis that provided us with how distinct structural elements of the complexes determine overall electronic structure. We utilize calibrated Density Functional Theory-based (DFT) calculations to aid the interpretation of our spectroscopic results. The XAS results allow us to determine the total S 3p and Fe 3d character of the unoccupied frontier orbitals and calculations will allow us to complete the orbital composition so that the total electronic structure is defined.en_US
dc.identifier.urihttps://scholarworks.montana.edu/handle/1/683
dc.language.isoen_USen_US
dc.titleElectronic Structure Determination of [Fe]-hydrogenase model complexesen_US
dc.typePresentationen_US
mus.citation.conferenceMSU Student Research Celebration 2012
mus.relation.collegeCollege of Letters & Science
mus.relation.departmentChemistry & Biochemistry.en_US
mus.relation.universityMontana State University - Bozemanen_US

Files

Original bundle
Now showing 1 - 1 of 1
Loading...
Thumbnail Image
Name:
SRC_12-abstract 208.pdf
Size:
325.3 KB
Format:
Adobe Portable Document Format
Description:
abstract only
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
826 B
Format:
Item-specific license agreed upon to submission
Description:
Copyright (c) 2002-2022, LYRASIS. All rights reserved.