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Chemical Bonding - Wagner
    

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


Contact

Dr. Frank R. Wagner
Phone +49 (0) 351 4646-4253
Fax +49 (0) 351 4646-4002
Frank.Wagner[at]cpfs.mpg.de
Last modified on April 17, 2014 Print version         Top
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