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

Stereoselectivity of reactions catalyzed by transition metals

Dr. E. D. Simandiras, Senior Researcher

A number of organic reactions catalyzed by transition metal complexes produce products that are richer in a certain stereoisomer, leading to stereoselective procedures. The allylic alkylation catalyzed by Mo complexes was pioneered by Trost at Stanford University in 1998. We performed extended mechanistic studies of these reactions and using highly accurate computations of a great number of transition states, we managed to explain the streoselectivity in the process. Structural effects were explained and the role of hydrogen bonding elucidated.

Key publications

Inorg. Chim. Acta 489 , 164 (2019)