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

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

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Inorg. Chim. Acta 489 , 164 (2019)







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