Mössbauer Spectroscopy and Electronic Structure Calculations on the Trinuclear Iron Dulfur Cluster Fe3S2(CO)7(dppm)

Michael Grodzicki; Gerold Tippelt; Jürgen Schoiber; Manuel Kaiser; Günther Knör

Mössbauer Spectroscopy and Electronic Structure Calculations on the Trinuclear Iron Dulfur Cluster Fe3S2(CO)7(dppm)

Michael Grodzicki, Gerold Tippelt, Jürgen Schoiber, Manuel Kaiser, Günther Knör

Institute of Inorganic Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference proceedings › peer-review

Abstract

A novel type of hydrogenase enzyme models is characterized by Mössbauer spectroscopy and electronic structure calculations. The trinuclear iron sulfur cluster is characterized by a dinuclear ground state. There are ten doubly occupied molecular orbitals with predominant d-orbital character. Formally two low-spin Fe(II) and one Fe(0) centers are present. However, the assignment of these oxidation numbers is merely formal due to strong delocalization over all three iron sites.

Original language	English
Title of host publication	Book of Abstracts "International Conference on the Applications of the Mössbauer Effect (ICAME 2015)"
Pages	271
Number of pages	1
Publication status	Published - 2015

Fields of science

104 Chemistry
104011 Materials chemistry
104021 Structural chemistry
104003 Inorganic chemistry
104008 Catalysis

JKU Focus areas

Nano-, Bio- and Polymer-Systems: From Structure to Function
Engineering and Natural Sciences (in general)

Functional Light-Responsive Metal Carbonyl Systems
Kaiser, M. (Researcher), Kianfar, E. (Researcher) & Knör, G. (PI)
FWF
01.11.2012 → 30.10.2015
Project: Funded research › FWF - Austrian Science Fund

Cite this

@inproceedings{2194be330c6d431793a5b56ac119f906,

title = "M{\"o}ssbauer Spectroscopy and Electronic Structure Calculations on the Trinuclear Iron Dulfur Cluster Fe3S2(CO)7(dppm)",

abstract = "A novel type of hydrogenase enzyme models is characterized by M{\"o}ssbauer spectroscopy and electronic structure calculations. The trinuclear iron sulfur cluster is characterized by a dinuclear ground state. There are ten doubly occupied molecular orbitals with predominant d-orbital character. Formally two low-spin Fe(II) and one Fe(0) centers are present. However, the assignment of these oxidation numbers is merely formal due to strong delocalization over all three iron sites.",

author = "Michael Grodzicki and Gerold Tippelt and J{\"u}rgen Schoiber and Manuel Kaiser and G{\"u}nther Kn{\"o}r",

year = "2015",

language = "English",

pages = "271",

booktitle = "Book of Abstracts {"}International Conference on the Applications of the M{\"o}ssbauer Effect (ICAME 2015){"}",

}

Mössbauer Spectroscopy and Electronic Structure Calculations on the Trinuclear Iron Dulfur Cluster Fe3S2(CO)7(dppm). / Grodzicki, Michael; Tippelt, Gerold; Schoiber, Jürgen et al.
Book of Abstracts "International Conference on the Applications of the Mössbauer Effect (ICAME 2015)". 2015. p. 271.

Research output: Chapter in Book/Report/Conference proceeding › Conference proceedings › peer-review

TY - GEN

T1 - Mössbauer Spectroscopy and Electronic Structure Calculations on the Trinuclear Iron Dulfur Cluster Fe3S2(CO)7(dppm)

AU - Grodzicki, Michael

AU - Tippelt, Gerold

AU - Schoiber, Jürgen

AU - Kaiser, Manuel

AU - Knör, Günther

PY - 2015

Y1 - 2015

N2 - A novel type of hydrogenase enzyme models is characterized by Mössbauer spectroscopy and electronic structure calculations. The trinuclear iron sulfur cluster is characterized by a dinuclear ground state. There are ten doubly occupied molecular orbitals with predominant d-orbital character. Formally two low-spin Fe(II) and one Fe(0) centers are present. However, the assignment of these oxidation numbers is merely formal due to strong delocalization over all three iron sites.

AB - A novel type of hydrogenase enzyme models is characterized by Mössbauer spectroscopy and electronic structure calculations. The trinuclear iron sulfur cluster is characterized by a dinuclear ground state. There are ten doubly occupied molecular orbitals with predominant d-orbital character. Formally two low-spin Fe(II) and one Fe(0) centers are present. However, the assignment of these oxidation numbers is merely formal due to strong delocalization over all three iron sites.

M3 - Conference proceedings

SP - 271

BT - Book of Abstracts "International Conference on the Applications of the Mössbauer Effect (ICAME 2015)"

ER -

Mössbauer Spectroscopy and Electronic Structure Calculations on the Trinuclear Iron Dulfur Cluster Fe3S2(CO)7(dppm)

Abstract

Fields of science

JKU Focus areas

Projects

Functional Light-Responsive Metal Carbonyl Systems

Cite this