The electronic and geometric structure of [NiFe] hydrogenases studied by theoretical spectroscopy
The electronic and geometric structure of [NiFe] hydrogenases studied by theoretical spectroscopy
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DissertationDate of Exam
20.03.2013Date of Publication
07.05.2013Advisor
Neese, FrankCo-Referee
Bredow, ThomasMetadata
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Abstract
[NiFe] hydrogenases catalyze the reversible oxidative cleavage of molecular hydrogen at high rates. In the present study, DFT was employed to investigate the geometric and electronic structure of various redox-states of [NiFe] hydrogenase by comparison of computed with experimental data in particular of magnetochemical properties.
Subjects
[NiFe] hydrogenase, DFT, EPR, ENDOR, elektronische Struktur, electronic structure
Classification (DDC)
540 ChemieKampa, Mario: The electronic and geometric structure of [NiFe] hydrogenases studied by theoretical spectroscopy. - Bonn, 2013. - Dissertation, Rheinische Friedrich-Wilhelms-Universität Bonn.
Online-Ausgabe in bonndoc: https://nbn-resolving.org/urn:nbn:de:hbz:5n-31996
Online-Ausgabe in bonndoc: https://nbn-resolving.org/urn:nbn:de:hbz:5n-31996
@phdthesis{handle:20.500.11811/5679,
urn: https://nbn-resolving.org/urn:nbn:de:hbz:5n-31996,
author = {{Mario Kampa}},
title = {The electronic and geometric structure of [NiFe] hydrogenases studied by theoretical spectroscopy},
school = {Rheinische Friedrich-Wilhelms-Universität Bonn},
year = 2013,
month = may,
note = {[NiFe] hydrogenases catalyze the reversible oxidative cleavage of molecular hydrogen at high rates. In the present study, DFT was employed to investigate the geometric and electronic structure of various redox-states of [NiFe] hydrogenase by comparison of computed with experimental data in particular of magnetochemical properties.},
url = {https://hdl.handle.net/20.500.11811/5679}
}
urn: https://nbn-resolving.org/urn:nbn:de:hbz:5n-31996,
author = {{Mario Kampa}},
title = {The electronic and geometric structure of [NiFe] hydrogenases studied by theoretical spectroscopy},
school = {Rheinische Friedrich-Wilhelms-Universität Bonn},
year = 2013,
month = may,
note = {[NiFe] hydrogenases catalyze the reversible oxidative cleavage of molecular hydrogen at high rates. In the present study, DFT was employed to investigate the geometric and electronic structure of various redox-states of [NiFe] hydrogenase by comparison of computed with experimental data in particular of magnetochemical properties.},
url = {https://hdl.handle.net/20.500.11811/5679}
}
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