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Publications
 T. C. Berto,
V. K. K. Praneeth, L. Goodrich, N. Lehnert
"Iron-Porphyrin NO Complexes with Covalently Attached N-Donor Ligands: The Formation of
a Stable Six-Coordinate Species in Solution"
Submitted for Publication
D. Coucouvanis,
A. R. Paital, Q. Zhang, N. Lehnert, R. Ahlrichs, K. Fink, D. Fenske, A. Powell, Y. Lan
"Synthesis, Electronic Structure, and Structural Characterization of the New, “Non-Innocent”
4,5-Dithio-Catecholate Ligand, Its Metal Complexes, and Their Oxidized 4,5-Dithio-o-quinone Derivatives"
Inorg. Chem. 2009, 48, asap
N. Lehnert
"Quantum Chemistry Centered Normal Coordinate Analysis (QCC-NCA): Routine Application of
Normal Coordinate Analysis for the Simulation of the Vibrational Spectra of large Molecules";
in: 'Computational Inorganic and Bioinorganic Chemistry';
Solomon, E. I.; King, R. B.; Scott, R. A., Eds.,
The Encyclopedia of Inorganic Chemistry, John Wiley & Sons, Chichester, UK, in press
F. Paulat,
T. C. Berto, S. DeBeer George, L. Goodrich, V. K. K. Praneeth, C. D. Sulok, N. Lehnert
"The Vibrational Assignments of Six-Coordinate Ferrous Heme Nitrosyls: New Insight
from Nuclear Resonance Vibrational Spectroscopy"
Inorg. Chem. 2008, 47, 11449-11451
V. K. K. Praneeth,
F. Paulat, T. C. Berto, S. DeBeer George, C. Näther, C. D. Sulok, N. Lehnert
"Electronic Structure of Six-Coordinate Iron(III)-Porphyrin NO Adducts: the Elusive
Fe(III)-NO(radical) State and Its Influence on the Properties of These Complexes"
J. Am. Chem. Soc. 2008, 130, 15288-15303
F. Paulat,
N. Lehnert
"Detailed Assignment of the Magnetic Circular Dichroism and UV-Vis Spectra of
Five-Coordinate High-Spin Ferric [Fe(TPP)(Cl)]"
Inorg. Chem. 2008, 47, 4963-4976
K. Fujisawa,
A. Tateda, T. Ono, Y. Miyashita, K. Okamoto, F. Paulat, V. K. K. Praneeth, N. Lehnert
"Structural and Spectroscopic Characterization of Mononuclear Copper(I) Nitrosyl
Complexes: End-on versus Side-on Coordination of NO to Copper(I)"
J. Am. Chem. Soc. 2008, 130, 1205-1213
F. Paulat,
N. Lehnert, Y. Ishikawa, K. Okamoto, K. Fujisawa
"Mononuclear and Binuclear Copper(I)-Diazene Complexes: a New Chapter of Copper
Coordination Chemistry"
Inorg. Chim. Acta 2008, 361, 901-915
(special issue in honor of Edward I. Solomon)
G. Bhosekar,
I. Jeß, N. Lehnert, C. Näther
"Synthesis, Crystal Structure and Thermal Reactivity of [ZnX2(2-chloropyrazine)]
(X = Cl, Br, I) Coordination Compounds"
Europ. J. Inorg. Chem. 2008, 605-611
N. Lehnert
"Electron Paramagnetic Resonance and Low-Temperature Magnetic Circular Dichroism
Spectroscopy of Ferrous Heme Nitrosyls";
in: 'The Smallest Biomolecules: Perspectives on Heme-Diatomic Interactions';
Ghosh, A., Ed., Elsevier, Amsterdam, 2008
R. Meier,
J. Maigut, B. Kallies, N. Lehnert, F. Paulat, F. W. Heinemann, G. Zahn, M. P. Feth,
H. Krautscheid, K.-W. Brzezinka, R. van Eldik
"[FeIII(tmdta)]- - twist boat / half chair conformer ratio reliably
deduced from DFT calculated Raman spectra"
Chem. Commun. 2007, 3960-3962
K. Fujisawa,
Y. Noguchi, Y. Miyashita, K. Okamoto, N. Lehnert
"Mononuclear and Binuclear Copper(I) Complexes Ligated by Bis(3,5-diisopropyl-1-pyrazolyl)methane:
Insight into the Fundamental Coordination Chemistry of Three-Coordinate Copper(I) Complexes with a
Neutral Coligand"
Inorg. Chem. 2007, 46, 10607-10623
N. Lehnert,
U. Cornelissen, F. Neese, T. Ono, Y. Noguchi, K. Okamoto, K. Fujisawa
"Synthesis and Spectroscopic Characterization of Cu(II)-Nitrito Complexes with
Hydrotris(pyrazolyl)borate and related Coligands"
Inorg. Chem. 2007, 46, 3916-3933
F. Paulat, N. Lehnert
"Electronic Structure of Ferric Heme Nitrosyl Complexes with Thiolate Coordination"
Inorg. Chem. 2007, 46, 1547-1549
K. Mersmann,
A. Hauser, N. Lehnert, F. Tuczek
"Electronic Structure, Spectroscopic Properties and Reactivity of Molybdenum and
Tungsten Nitrido and Imido Complexes with Diphosphine Coligands: Influence of the trans Ligand"
Inorg. Chem. 2006, 45, 5044-5056
O. Franke,
B. E. Wiesler, N. Lehnert, G. Peters, P. Burger, F. Tuczek
"The Iron Hydrido Complex [FeH(dppe)2]+: Singlet and Triplet
State Reactivity with Dinitrogen"
Z. Anorg. Allg. Chemie 2006, 632, 1247-1256
A. Decker,
M. S. Chow, J. N. Kemsley, N. Lehnert, E. I. Solomon
"Direct Hydrogen-Atom Abstraction by Activated Bleomycin:
An Experimental and Computational Study"
J. Am. Chem. Soc. 2006, 128, 4719-4733
N. Lehnert,
V. K. K. Praneeth, F. Paulat
"Electronic Structure of Fe(II)-Porphyrin Nitroxyl Complexes:
Molecular Mechanism of fungal Nitric Oxide Reductase (P450nor)"
J. Comput. Chem. 2006, 27, 1338-1351
(special issue: Computational Bioinorganic Chemistry)
N. Lehnert
"Trendbericht: Bioanorganische Chemie 2005"
Nachrichten aus der Chemie 2006, 54, 230-233
V. K. K. Praneeth,
C. Näther, G. Peters, N. Lehnert
"Spectroscopic Properties and Electronic Structure of Five- and Six-Coordinate
Iron(II)-Porphyrin NO Complexes: Effect of the axial N-Donor Ligand"
Inorg. Chem. 2006, 45, 2795-2811
F. Paulat,
V. K. K. Praneeth, C. Näther, N. Lehnert
"Quantum Chemistry-Based Analysis of the Vibrational Spectra of Five-Coordinate
Metalloporphyrins [M(TPP)Cl]"
Inorg. Chem. 2006, 45, 2835-2856
K. Fujisawa,
T. Ono, Y. Ishikawa, N. Amir, Y. Miyashita, K. Okamoto, N. Lehnert
"Structural and Electronic Differences of Copper(I) Complexes with
Tris(pyrazolyl)methane and Hydrotris(pyrazolyl)borate Ligands"
Inorg. Chem. 2006, 45, 1698-1713
F. Studt,
N. Lehnert, B. E. Wiesler, A. Scherer, R. Beckhaus, F. Tuczek
"Spectroscopic Comparison of Dinuclear Ti+ and Ti2+ µ-?1:?1
Dinitrogen Complexes with Cp*/Pentafulvene and Amine/Amide Ligation: Moderate vs. High
Activation of N2"
Europ. J. Inorg. Chem. 2006, 291-297
Y. Wu,
C. Näther, N. Lehnert, W. Bensch
"Synthesis, crystal structure and properties of
K4Ba2(Nb2S11)2"
Solid State Sciences 2005, 7, 1062-1069
V. K. K. Praneeth,
E. Haupt, N. Lehnert
"Thiolate Coordination to Fe(II)-Porphyrin NO Centers"
J. Inorg. Biochem. 2005, 99, 940-948
(special issue: Heme-Diatomic Interactions, Vol. 2)
Erratum: J. Inorg. Biochem. 2005, 99, 1744
K. Mersmann,
K. H. Horn, N. Böres, N. Lehnert, F. Studt, F. Paulat, G. Peters, I. Ivanovic-Burmazovic, R. van Eldik, F. Tuczek
"Reduction Pathway of End-on Terminally Coordinated Dinitrogen.
V. N-N Bond Cleavage in Mo/W Hydrazidium Complexes with Diphosphine Coligands. Comparison
with Triamidoamine Systems"
Inorg. Chem. 2005, 44, 3031-3045
K. H. Horn,
N. Böres , N. Lehnert, K. Mersmann, C. Näther, G. Peters, F. Tuczek
"Reduction Pathway of End-on Terminally Coordinated Dinitrogen.
IV. Geometric, Electronic and Vibrational Structure of a W(IV) Dialkylhydrazido Complex and Its
Two-Electron Reduced Derivative Undergoing N-N Cleavage upon Protonation"
Inorg. Chem. 2005, 44, 3016-3030
G. C. Stephan,
G. Peters, N. Lehnert, C. M. Habeck, F. Tuczek
"Bonding, Activation and Protonation of Dinitrogen in a Molybdenum Pentaphosphine Complex:
Comparison to Tetraphosphine Systems with trans-Bis(dinitrogen) and Nitrile/Dinitrogen Ligands"
Can. J. Chem. 2005, 83, 385-402
V. K. K. Praneeth,
F. Neese, N. Lehnert
"Spin Density Distribution in Five- and Six-coordinate Iron(II)-Porphyrin NO Complexes
evidenced by Magnetic Circular Dichroism Spectroscopy"
Inorg. Chem. 2005, 44, 2570-2572
F. Paulat,
T. Kuschel, C. Näther, V. K. K. Praneeth, O. Sander, N. Lehnert
"Spectroscopic Properties and Electronic Structure of Pentammineruthenium(II) Dinitrogen
Oxide and corresponding Nitrosyl Complexes: Binding Mode of N2O and Reactivity"
Inorg. Chem. 2004, 43, 6979-6994
K. Fujisawa,
N. Lehnert, Y. Ishikawa, K. Okamoto
"New Diazene Complexes of Copper: Synthesis, Spectroscopy and Electronic Structure"
Angew. Chem. 2004, (Int. Ed.), 43, 4944-4947
M. Schäfer,
C. Näther, N. Lehnert, W. Bensch
"Solvothermal Syntheses, Crystal Structures and Thermal Properties of new Manganese
Thioantimonates(III): The First Example for the Thermal Transformation of an Amine-rich
Thioantimonate into an Amine-poorer Thioantimonate"
Inorg. Chem. 2004, 43, 2914-2921
C. Näther,
I. Jeß, N. Lehnert, D. Hinz-Hübner
"On the Thermal Decomposition Pathway of Coordination Compounds:
Synthesis, Crystal Structures and Properties of New Polymorphic CuI(2-Ethylpyrazine) Compounds"
Solid State Sciences 2003, 5, 1343-1357
F. Tuczek,
K. H. Horn, N. Lehnert
"Vibrational Spectroscopic Properties of Molybdenum and Tungsten N2 and N2Hx
Complexes with depe Coligands: Comparison to dppe Systems and Influence of H-Bridges"
Coord. Chem. Rev. 2003, 245, 107-120
E. I. Solomon,
A. Decker, N. Lehnert
"Non-Heme Iron Enzymes: Contrast to Heme Catalysis"
Proc. Nat. Acad. Sci. U.S.A. 2003, 100, 3589-3594
K. H. Horn,
N. Lehnert, F. Tuczek
"The Reduction Pathway of End-on Coordinated Dinitrogen: III. Electronic Structure and
Spectroscopic Properties of Mo/W Hydrazidium Complexes"
Inorg. Chem. 2003, 42, 1076-1086
F. Studt,
L. Morello, N. Lehnert, M. D. Fryzuk, F. Tuczek
"Side-on Bridging Coordination of N2: Spectroscopic Characterization of the
Planar Zr2N2 Core and Theoretical Investigation of the Butterfly Distortion"
Chem. Eur. J. 2003, 9, 520-530
N. Lehnert,
K. Fujisawa, E. I. Solomon
"Electronic Structure and Reactivity of High-Spin Iron-Alkyl- and -Pterinperoxo Complexes"
Inorg. Chem. 2003, 42, 469-481
N. Lehnert,
E. I. Solomon
"Density Functional Investigation on the Mechanism of H-Atom Abstraction by Lipoxygenase"
J. Biol. Inorg. Chem. (JBIC) 2003, 8, 294-305
C. L. Teske,
N. Lehnert, W. Bensch
"On Polychalcogenides of Thallium with M2Q11 Groups as a Structural Building Block.
II. Tl4Ta2Se11: Synthesis, Crystal Structure, Properties and Spectroscopic
Investigations of the First Polyselenide being Composed of an Isolated [Ta2Se11]4- Anion"
Z. Anorg. Allg. Chemie 2002, 628, 2651-2655
O. Franke,
B. E. Wiesler, N. Lehnert, F. Tuczek
"Vibrational Properties of [FeH(N2)(depe)2]+ and [FeCl(N2)(depe)2]
+: Dinitrogen Bonding in the Low Activation Limit"
Z. Anorg. Allg. Chemie 2002, 628, 2395-2402
C. M. Habeck,
N. Lehnert, C. Näther, F. Tuczek
"Mo/W-N2 and -N2H2 Complexes with trans Nitrile Ligands: Electronic Structure,
Spectroscopic Properties and Relevance to Nitrogen Fixation"
Inorg. Chim. Acta 2002, 337C, 11-31
O. Franke,
B. E. Wiesler, N. Lehnert, C. Näther, V. Ksenofontov, J. Neuhausen, F. Tuczek
"The Five-Coordinate Complexes [FeX(depe)2]BPh4, X=Cl, Br: Electronic Structure and
Spin-Forbidden Reaction with N2"
Inorg. Chem. 2002, 41, 3491-3499
N. Lehnert,
F. Neese, R. Y. N. Ho, L. Que, Jr., E. I. Solomon
"Electronic Structure and Reactivity of Low-Spin Fe(III)-Hydroperoxo Complexes: Comparison
to Activated Bleomycin"
J. Am. Chem. Soc. 2002, 124, 10810-10822
N. Lehnert,
R. Y. N. Ho, L. Que, Jr., E. I. Solomon
"Electronic Structure of High-Spin Fe(III)-Alkylperoxo Complexes and Its Relation to Low-Spin
Analogues: Reaction Coordinate of O-O Bond Homolysis"
J. Am. Chem. Soc. 2001, 123, 12802-12816
N. Lehnert,
R. Y. N. Ho, L. Que, Jr., E. I. Solomon
"Spectroscopic Properties and Electronic Structure of Low-Spin Fe(III)-Alkylperoxo Complexes:
Homolytic Cleavage of the O-O Bond"
J. Am. Chem. Soc. 2001, 123, 8271-8290
N. Lehnert,
S. DeBeer George, E. I. Solomon
"Recent advances in bioinorganic spectroscopy"
Curr. Op. Chem. Biol. 2001, 5, 173-184
E. I. Solomon,
T. Brunold, M. I. Davis, J. N. Kemsley, S.-K. Lee, N. Lehnert, F. Neese, A. J. Skulan,
Y.-S. Yang, J. Zhou
"Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes"
Chem. Rev. 2000, 100, 235-349
N. Lehnert, F. Tuczek
"The Reduction Pathway of End-on Coordinated Dinitrogen: I. Vibrational Properties of
Mo/W-N2, -NNH and -NNH2 Complexes and Quantum Chemistry Assisted Normal Coordinate Analysis"
Inorg. Chem. 1999, 38, 1659-1670
N. Lehnert, F. Tuczek
"The Reduction Pathway of End-on Coordinated Dinitrogen: II. Electronic Structure of Mo/W-N2,
-NNH and -NNH2 Complexes and Relevance to Nitrogenase"
Inorg. Chem. 1999, 38, 1671-1682
F. Tuczek, N. Lehnert
Highlight: "New Developments in Nitrogen Fixation"
Angew. Chem. 1998, (Int. Ed.), 37, 2636-2638
B. E. Wiesler,
N. Lehnert, J. Neuhausen, W. Tremel, F. Tuczek
"Influence of the trans Substituent on N2 Bonding in Iron(II)-Phosphane Complexes:
Structure, Synthesis and Properties of the Monomeric Adducts trans-[FeX(N2)(depe)
2]BPh4, X=Cl, Br"
Angew. Chem. 1998, (Int. Ed.), 37, 815-817
H.-H. Schmidtke, N. Lehnert
"Charge Transfer Band Splittings in Electronic Spectra of Mixed Ligand Halogeno Os(IV) Complexes"
Inorg. Chem. 1998, 37, 6373-6381
N. Lehnert, B. E. Wiesler,
F. Tuczek, A. Hennige, D. Sellmann
"Activation of Diazene and the Nitrogenase Problem: An Investigation of Diazene-Bridged Fe(II) Centers
with Sulfur Ligand Sphere. 1. Electronic Structure"
J. Am. Chem. Soc. 1997, 119, 8869-8878
N. Lehnert, B. E. Wiesler,
F. Tuczek, A. Hennige, D. Sellmann
"Activation of Diazene and the Nitrogenase Problem: An Investigation of Diazene-Bridged Fe(II) Centers
with Sulfur Ligand Sphere. 2. Vibrational Properties"
J. Am. Chem. Soc. 1997, 119, 8879-8888
H.-H. Schmidtke, N. Lehnert,
M. Giesbers
"The vibronic structure of mixed ligand Os(IV) complexes III: Low temperature absorption spectra
in high resolution"
Spectrochim. Acta Part A 1997, 53, 789-803
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