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 PolyoxometalateâBenzospiropyran Molecular Switch
A. Parrot, A. Bernard, A. Jacquart, S. A. Serapian, C. Bo, E. Derat, O. Oms, A. Dolbecq, A. Proust, R. Métivier, 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
Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands
D. Melgar, N.A.G. Bandeira, J. Bonet-Avalos, C. Bo
Phys. Chem. Chem. Phys. 2017, 19, 5343-5350
Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
N.A.G. Bandeira, O. Sadeghi, T.J. Woods, Y.-Z. Zhang, J. Schnack, K. Dunbar, M. Nyman, C. Bo
J. Phys. Chem. A 2017, 121 (6), 1310-1318
Thermodynamic Stability of Heterodimetallic [LnLnâ] Complexes: Synthesis and DFT Studies
G. Aromi, J. GonzĂĄlez-Fabra, N.A.G. Bandeira, V. Velasco, L.A. Barrios, D. AguilĂ , S.J. Teat, O. Roubeau, C. Bo
Chem. Eur. J. 2017, 5117-5125
Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction: Is one Metal Center enough?
J. GonzĂĄlez-Fabra, F. Castro-GĂłmez, A. W. Kleij, C. Bo
ChemSusChem 2017, 10, 1233-1240