Theoretical and Computational Chemistry and Materials Science
  Electronic structure methods and calculations on free molecules, molecules in confined space, molecules adsorbed on surfaces, clusters, and nano-hybrids, with emphasis on excited electronic states and processes
  Computer-aided design of carbon-based nanomaterials and hybrid open framework structures
  Theoretical Methods for the calculation of electronic, structural, vibrational and optical properties of materials
  Theoretical Inorganic and Organometallic Chemistry
  Theoretical and Numerical Methods for Photonics, Optoelectronics and Metamaterials
  Molecular Simulations of Polymer-based and Bio-based Nanostructured Systems

Theoretical and Computational Chemistry and Materials Science

Quadruple metal-metal bonds and their protonation
Dr. E. D. Simandiras, Senior Researcher

The landmark discovery of the quadruple bonds in [Re2Cl8]2− and [Mo2Cl8]2− by F. A. Cotton and his collaborators over a period of twenty years starting in 1964 has opened a completely new field in Inorganic and Organometallic chemistry involving multiple bonds of order higher than 3. The reactivity of such higher order bonds forms a chemistry in itself.

We have investigated various aspects of this chemistry, and in particular the protonation of Mo and W quadruple homo- and heterodimetallic bonds. The reactivity is found to depend on the metals, the ligands and very much on the solvent which must be explicitly included.

During these investigations, some very interesting four center Kubas structures were located and proposed as possible stable compounds.


Key publications

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J. Organometallic Chem. 766, 67 (2014)

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Chem. Phys. Lett. 583, 18 (2013)


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Polyhedron 54, 173 (2013)







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