TPCI - Materials Syntesis and Physical Chemistry

Greek

THEORETICAL & PHYSICAL CHEMISTRY INSTITUTE


	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 :: Charge and Energy Transfer processes in molecules :: Chemistry in confined space :: Ab initio electronic structure calculations on free molecules :: Extended systems, molecules adsorbed on surfaces and nanohybrids
	Computer-aided design of carbon-based nanomaterials and hybrid open framework structures :: Modeling of Carbon-based nanoporous materials and nanostructures :: Design of multifunctional open framework materials
	Theoretical Methods for the calculation of electronic, structural, vibrational and optical properties of materials :: Development of the reduced density matrix functional theory and constrained effective local potentials :: Electronic, optical, structural, mechanical, and vibrational properties of 2D materials, doped metal oxides, and electron donor-acceptor molecular systems
	Theoretical Inorganic and Organometallic Chemistry :: Transition metal complexes with interesting electronic properties :: Stereoselectivity of reactions catalyzed by transition metals :: Quadruple metal-metal bonds and their protonation
	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

J. Organometallic Chem. 766, 67 (2014)

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

Polyhedron 54, 173 (2013)