Carnegie Mellon University

Emile Bominaar

Emile Bominaar

Associate Research Professor, Chemistry

  • Mellon Institute 534
  • 412-268-5671


Electronic structure; spin; transition-metal complexes; metal clusters; theory; computational; density functional theory; exchange interactions; hyperfine interactions; Mössbauer spectroscopy; magneto optical spectroscopy; magneto chemistry; bioinorganic chemistry.

  • Transition metal complexes and metal centers in biology.
  • Electronic structure and its relationship with molecular geometry, physical properties, and reactivity.
  • 57Fe Mössbauer spectroscopy and magneto optics.
  • Application of density functional theory to metal complexes.


Analysis of Hydrogen Atom Abstraction from Ethylbenzene by an FeVO(TAML) Complex
Longzhu Q. Shen, Soumen Kundu, Terrence J. Collins, and Emile L. Bominaar, Inorganic Chemistry 2017 56 (8), 4347-4356, DOI: 10.1021/acs.inorgchem.6b02796

Reactivity of an FeIV-Oxo Complex with Protons and Oxidants
Ethan A. Hill, Andrew C. Weitz, Elizabeth Onderko, Adrian Romero-Rivera, Yisong Guo, Marcel Swart, Emile L. Bominaar, Michael T. Green, Michael P. Hendrich, David C. Lacy, and A. S. Borovik, Journal of the American Chemical Society 2016 138 (40), 13143-13146, DOI: 10.1021/jacs.6b07633

Spectroscopic and Theoretical Study of Spin-dependent Electron-transfer Interactions in an FeIII-Superoxo Complex.
H.D. Stout, S.T. Kleespies, C.W. Chiang, P.Y. Li, W.Z. Lee, L. Que, Jr., E. Münck, E.L. Bominaar, Inorg. Chem. 55 (2016) 5215–5226.

Enzyme Substrate Complex of the H200C Variant of Homoprotochateguate 2,3-Dioxygensase: Mössbauer and Computational Studies.
K.K. Meier, M.S. Rogers, E.G. Kovaleva, J.D. Lipscomb, E.L. Bominaar, E. Münck, Inorg. Chem. 55 (2016) 5862–5870.

The Nitrogenase FeMo-cofactor Precursor Formed by NifB Protein: A Diamagnetic Eight Iron Atoms.
Y. Guo, C. Echavarri-Erasun, M. Demuez, E. Jiménez-Vicente, E.L. Bominaar, L. M. Rubio, Angew. Chem. Int. Ed. 41 (2016) 12764–12767.

Modeling TauD-J: a High-spin Nonheme Oxoiron(IV) Complex with Remarkably High Reactivity.
A.N. Biswas, M. Puri, K.K. Meier, W.N. Oloo, G.T. Rohde, E.L. Bominaar, E. Münck, Que, Jr., J. Am. Chem. Soc. 137 (2015) 2428–2431.

High Spin Mn–Oxo Complexes and their Relevance to the Oxygen Evolving Complex within Photosystem II.
R. Gupta, T. Taguchi, B. Kaiser-Lassalle, E.L. Bominaar, J. Yano, M.P. Hendrich, A.S. Borovik, Proc. Natl. Acad. Sci. 112 (2015) 5319–5324.

Activation Parameters as Mechanistic Probes in the TAML Iron(V)–Oxo Oxidations of Hydrocarbons
S. Kundu, J. Van Kirk Thompson, L.Q. Shen, M.R. Mills, E.L. Bominaar, A.D. Ryabov, T.J. Collins, Chemistry - A Eur. J. 21 (2015) 1803–1810. [5]

A Long-Lived FeIII-(Hydroperoxo) Intermediate in the Active H200C Variant of Homoprotocatechuate 2,3-Dioxygenase: Characterization by Mössbauer, Electron Paramagnetic Resonance, and Density Functional Theory Methods.
K.K. Meier, M.S. Rogers, E.G. Kovaleva, M.M. Mbughuni, E.L. Bominaar, J.D. Lipscomb, E. Münck, Inorg. Chem. 54 (2015) 10269–10280.

Spectroscopic and Theoretical Investigation of a Complex with an [O═FeIV–O–FeIV═O] Core Related to Methane Monooxygenase Intermediate Q.
S.A. Stoian, G. Xue, E.L. Bominaar, L. Que, Jr., E. Münck, J. Am. Chem. Soc. 134 (2014)1545–1558.

Characterization of a Paramagnetic Mononuclear Nonheme Iron-Superoxo Complex
C.W. Chiang, S.T. Kleespies, H.D. Stout, K.K. Meier, P.Y. Li, E.L. Bominaar, L. Que, Jr., Eckard Münck, W.Z. Lee,  J. Am. Chem. Soc. 136 (2014) 10846–10849.