Bo

Research group


Abstract

Our research deals with the application of computational chemistry methods to a variety of subjects. In most cases, we work in close collaboration with experimental groups both at ICIQ and at other institutions. Research topics fall into three main categories:

  • Structure and reactivity of organometallic compounds and homogeneous catalysis-related issues, such as characterisation in-silico of reactive intermediates, elucidation of reaction mechanisms, origin of the chemo-, regio- and enantioselectivity, ligand effects, ligand design and structure-selectivity relationships.
  • Supramolecular Chemistry: structure of host-guest systems, assessment of non-bonding interactions and supramolecular catalysis.
  • Polyoxometalates (POMs): electronic structure, mechanisms of catalytic oxidation reactions, dynamic structure of cations and solvent water molecules around and inside POMs.

We have led the development of a new Web interface, www.iochem-bd.org, designed to manage computational chemistry results and to facilitate research and data mining.

Articles

Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch
A. Parrot, A. Bernard, A. Jacquart, S. A. Serapian, C. Bo, E. Derat, O. Oms, A. Dolbecq, A. Proust, R. MĂ©tivier, P. Mialane, G. Izzet
Angew. Chem., Int. Ed. 2017, 56 (17), 4872-4876

Metal-Free Synthesis of N-Aryl Amides using Organocatalytic Ring-Opening Aminolysis of Lactones
W. Guo, J. Enrique GĂłmez, L. MartĂ­nez-RodrĂ­guez, N.A.G. Bandeira, C. Bo, A.W. Kleij
ChemSusChem 2017, 10, 1969-1975

Electronic and relativistic contributions to ion-pairing in polyoxometalate model systems
D.J. Sures, S.A. Serapian, K. Kozma, P.I. Molina, C. Bo, M. Nyman
Phys. Chem. Chem. Phys. 2017, 8715-8725

ICIQ