Frank R. Wagner

Field of Research: Quantum Chemistry

Research Interests

What are the Electrons Really Doing in Chemical Systems?
- Interrelation between structure, chemical/physical properties and chemical bonding.
- Structural and electronic instabilities.
- Effects of electron correlation.

Research Focus

- Development and application of methods for chemical bonding analysis in physical (position and momentum) space: ELI, QTAIM and ELI/QTAIM combinations, Electron Sharing Indices (DIs) ...
- Analysis of (d or f) metal--metal and metal--non-metal interactions in molecules and solids.


Links to: Competence Group: Chemical Bonding, Electron Localizability Indicators , Electron Density, Volume Chemistry, SPP1166, SPP1178, Compounds: Borides, Carbides, Nitrides, Intermetallics, Molecular Intermetalloids, Bi- and Polymetallic Complexes

Selected Publications

- Covalence and Ionicity in MgAgAs-type of Compounds,
D. Bende, Yu. Grin, F.R. Wagner, Chem. Eur. J. 2014, accepted.

- Lanthanoid-Transition Metal Bonding in Bismetallocenes,
M.V. Butovskii, B. Oelkers, T. Bauer, V. Bezugly, F.R. Wagner, R. Kempe, Chem. Eur. J. 2014, 20, 2804-2811.
 DOI: 10.1002/chem.201304125

- Ternary Rare Earth-Transition Metal Polyhydride Cluster Compounds,
T. Bauer, F.R. Wagner, R. Kempe, Chem. Eur. J. 2013, 19, 8732-8735.
 DOI: 10.1002/chem.201301290

- A Position-Space View on Chemical Bonding in Metal Diborides with AlB₂ Type of Crystal Structure,
F.R. Wagner, A.I. Baranov, Yu. Grin, M. Kohout, Z. Anorg. Allg. Chem. 2013, 639, 2025-2035.
 DOI: 10.1002/zaac.201200523

- Position-Space Bonding Indicators for Hexaborides of Alkali, Alkaline-Earth and Rare-Earth Metals in Comparison to the Molecular Crystal K₂[B₆H₆],
C. Börrnert, Yu. Grin, F.R. Wagner, Z. Anorg. Allg. Chem. 2013, 639, 2013-2024.
 DOI: 10.1002/zaac.201200514

- Case of a Strong Antiferromagnetic Exchange Coupling Induced by Spin Polarization of a Mn--Mn Partial Single Bond,
H. Bolvin, F.R. Wagner, Inorg. Chem. 2012, 51, 7112-7118.
 DOI: 10.1021/ic2027237

- An Iridium-Stabilized, Formally Uncharged Te₁₀ Molecule with 3-Center-4-Electron Bonding,
A. Guenther, M. Heise, F.R. Wagner, M. Ruck, Angew. Chem. Int. Ed. 2011, 50, 9987-9990.
 DOI: 10.1002/anie.201102321

- Sr₃[Co(CN)₃] and Ba₃[Co(CN)₃]: Crystal Structure, Chemical Bonding, and Conceptional Considerations of Highly Reduced Metalates,
P. Höhn, F. Jach, B. Karabiyik, Y. Prots, S. Agrestini, F.R. Wagner, M. Ruck, L.H. Tjeng, R. Kniep, Angew. Chem. Int. Ed. 2011, 50, 9361-9364.
 DOI: 10.1002/anie.201103717

- Molecular Lanthanoid--Transition-Metal Cluster through C-H Bond Activation by Polar Metal-Metal Bonds,
M.V. Butovskii, O.L. Tok, V. Bezugly, F.R. Wagner, R. Kempe, Angew. Chem. Int. Ed. 2011, 50, 7695-7698.
 DOI: 10.1002/anie.201102363

- Sr₂Ni₃ - A Strontium Subnickelide?
P. Höhn, S. Agrestini, A. Baranov, S. Hoffmann, M. Kohout, F. Nitsche, F.R. Wagner, R. Kniep, Chem. Eur. J. 2011, 17, 3347-3351.
 DOI: 10.1002/chem.201190055

- Molecular [Yb(TM)₂] Intermetalloids (TM=Ru,Re),
C. Döring, A. Dietel, M.V. Butovskii, V. Bezugly, F.R. Wagner, R. Kempe, Chem. Eur. J. 2010, 16, 10679-10683.
 DOI: 10.1002/chem.201001310

- Planar Fe₆-Cluster Units in the Crystal Structure of RE₁₅Fe₈C₂₅ (RE= Y, Dy, Ho, Er),
B. Davaasuren, H. Borrmann, E. Dashjav, G. Kreiner, M. Widom, W. Schnelle, F.R. Wagner, R. Kniep, Angew. Chem. Int. Ed. 2010, 49, 5688-5692.
 DOI: 10.1002/anie.201002338

- Molecules Containing Rare Earth Atoms Solely Bonded by Transition Metals,
M.V. Butovskii, C. Döring, V. Bezugly, F.R. Wagner, Yu. Grin, R. Kempe, Nature Chem. 2010, 2, 741-744.
 DOI: 10.1038/nchem.718

- Electron Localizability Indicators ELI-D and ELIA for Highly Correlated Wavefunctions of Homonuclear Dimers. II. N₂, O₂, F₂, and Ne₂,
V. Bezugly, M. Kohout, F.R. Wagner, J. Comp. Chem. 2010, 31, 2273-2285.
 DOI: 10.1002/jcc.21519

- Electron Localizability Indicators ELI-D and ELIA for Highly Correlated Wavefunctions of Homonuclear Dimers. I. Li₂, Be₂, B₂, and C₂,
V. Bezugly, M. Kohout, F.R. Wagner, J. Comp. Chem. 2010, 31, 1504-1519.
 DOI: 10.1002/jcc.21437

- Ultrashort Metal-Metal Distances and Extreme Bond Orders,
F.R. Wagner, A. Noor, R. Kempe, Nature Chem. 2009, 1, 529-536.
 DOI: 10.1038/nchem.359

- Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations,
F.R. Wagner, M. Kohout, Yu. Grin, J. Phys. Chem. A 2008, 112, 9814-9828.
 DOI: 10.1021/jp8022315

- Charge Decomposition Analysis of the Electron Localizability Indicator: A Bridge between the Orbital and Direct Space Representation of the Chemical Bond,
F.R. Wagner, V. Bezugly, M. Kohout, Yu. Grin, Chem. Eur. J. 2007, 13, 5724-5741.
 DOI: 10.1002/chem.200700013

- Metal-Metal Distances at the Limit: A Coordination Compound with an Ultrashort Cr--Cr Bond,
A. Noor, F.R. Wagner, R. Kempe, Angew. Chem. Int. Ed. 2008, 47, 7246-7249.
 DOI: 10.1002/anie.200801160

- On the Volume Chemistry of Solid Compounds: the Legacy of Wilhelm Biltz,
A. Baranov, M. Kohout, F.R. Wagner, Yu. Grin, R. Kniep, W. Bronger, Z. Anorg. Allg. Chem. 2008, 634, 2747-2753.
 DOI: 10.1002/zaac.200800331

- Chemical Bonding Analysis and Properties of La₇Os₄C₉--A new Structure Type containing C- and C₂ Units as Os-coordinating Ligands,
E. Dashjav, Y. Prots, G. Kreiner, W. Schnelle, F.R. Wagner, R. Kniep, J. Solid State Chem. 2008, 181, 3121-3130.
 DOI: 10.1016/j.jssc.2008.08.005

- Bismetallocenes: Lanthanoid--Transition-Metal Bonds through Alkane Elimination,
M.V. Butovskii, O.L. Tok, F.R. Wagner, R. Kempe, Angew. Chem. Int. Ed. 2008, 47, 6469-6472.
 DOI: 10.1002/anie.200800407

- Electronic Structure of Lithium Nitridoferrate: Effects of Correlation and Spin-Orbit Coupling,
P. Novak, F.R. Wagner, Phys. Rev. B 2002, 66, 184434.
 DOI: 10.1103/PhysRevB.66.184434

- Electronic Band Structure of TlTe,
F.R. Wagner, K. Stoewe, J. Solid State Chem. 2001, 157, 193-205.
 DOI: 10.1006/jssc.2000.9075

- Crystal Structure and Calculated Electronic Band Structure of ZrTe₃,
K. Stoewe, F.R. Wagner, J. Solid State Chem. 1998, 138, 160-168.
 DOI: 10.1006/jssc.1998.7769

- The Nature of Silicon-Oxygen Bonds in Silica Polymorphs,
B. Silvi, A. Savin, F.R. Wagner, in: Modeling of MInerals and Silicated Materials, 179-199, Kluwer Academic, The Netherlands, 1997.

- Symmetry-Broken HF Solutions for Graphite Surfaces,
F.R. Wagner, M.-B. Lepetit, J. Phys. Chem. 1996, 100, 11050-11053.
 DOI: 10.1021/jp953426m