ChemBond Studies - Selected Publications

Chemical bonding in intermetallic compounds

• "Excess” electrons in LuGe,
  R. Freccero, J.-M. Hübner, Y. Prots, W. Schnelle, M. Schmidt, F.R. Wagner, U. Schwarz, Y. Grin, Angew. Chem. Int. Ed. 2021, 60, 6457-6461.

• Tricyanidoferrates(-IV) and Ruthenates(-IV) with Non-Innocent Cyanido Ligands,
  F. Jach, F.R. Wagner, Z.H. Amber, M. Ruesing, J. Hunger, Y. Prots, M. Kaiser, M. Bobnar, A. Jesche, L.M. Eng, M.Ruck, P. Hoehn, Angew. Chem. Int. Ed. 2021, 60, 2-9.

• Polar-covalent bonding beyond the Zintl picture in intermetallic rare-earth germanides,
  R. Freccero, P. Solokha, S. De Negri, A. Saccone, Yu. Grin, F.R. Wagner, Chem. Eur. J. 2019, 25, 6600-6612.

• On Fe-Fe Dumbbells in the Ideal and Real Structures of FeGa₃,
  F.R. Wagner, R. Cardoso-Gil, B. Boucher, M. Wagner-Reetz, J. Sichelschmidt, P. Gille, M. Baenitz, Yu. Grin, Inorg. Chem. 2018, 57, 12908-12919.

• Hierarchical and chemical space partitioning in new intermetallic borides MNi₂₁B₂₀ ( M = In, Sn),
  F.R. Wagner, Q. Zheng, R. Gumeniuk, D. Bende, Y. Prots, M. Bobnar, D.-L. Hu, U. Burkhardt, Yu. Grin, A. Leithe-Jasper, Dalton Trans. 2017, 46, 13446-13455.

• Chemical Bonding Analysis as a Guide for Preparation of New Compounds: The Case of VIrGe and HfPtGe,
  D. Bende, F.R. Wagner, O. Sichevych, Yu. Grin, Angew. Chem. Int. Ed. 2017, 56, 1313-1318.

• Absent Diamond-to-beta-Sn Phase Transition for Carbon: Quantum Chemical Topology Approach,
  O. Matthies, Yu. Grin, M. Kohout, ChemistrySelect 2017, 2, 7659-7669.

• Heteropolar Bonding and a Position-Space Representation of the 8-N Rule,
  F.R. Wagner, D. Bende, Yu. Grin, Dalton Trans.. 2016, 45, 3236-3243.

• New insights from the domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C₂,
  D.L. Cooper, R. Ponec, M. Kohout, Mol. Phys.. 2016, 114, 1270-1284.

• Interpenetration of a 3D Icosahedral M@Ni₁₂ (M=Al, Ga) Framework with Porphyrin-Reminiscent Boron Layers in MNi₉B₈,
  Q. Zheng, F.R. Wagner, A. Ormeci, Y. Prots, U. Burkhardt, M. Schmidt, W. Schnelle, Y. Grin, A. Leithe-Jasper, Chem. Eur. J. 2015, 21, 16532-16540.
• Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis,
  B. Boucher, J.-F. Halet, M. Kohout, Comput. Theor. Chem. 2015, 1068, 134-141.
• 8 − N Rule and Chemical Bonding in Main-Group MgAgAs-Type Compounds,
  D. Bende, F.R. Wagner, Yu. Grin, Inorg. Chem. 2015, 54, 3970-3978.
• Covalence and Ionicity in MgAgAs-type Compounds,
  D. Bende, Yu. Grin, F.R. Wagner, Chem. Eur. J. 2014, 20, 9702-9708.
• 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.
• 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.
• 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.
• TM₇TM’₆B₆ (TM = Ta, Nb; TM’ = Ru, Rh, Ir): New Compounds with [B₆] Ring Polyanions,
  Q. Zheng, M. Kohout, R. Gumeniuk, N. Abramchuk, H. Borrmann, Yu. Prots, U. Burkhardt, W. Schnelle, L. Akselrud, H. Gu, A. Leithe-Jasper, Yu. Grin, Inorg. Chem. 2012, 51, 7472-7483.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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.