Research group

Research 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.

Topics addressed

  • Catalytic activity of transition metal complexes
  • Structure of host-guest systems
  • Polyoxometalates nanocapsules


“Rhodium–NHC complexes mediate diboration versus dehydrogenative borylation of cyclic olefins: a theoretical explanation”
Dalton Trans. (2013) 42, 746
C. Pubill-Ulldemolins,  M. Poyatos, C. Bo, E. Fernández

“Metal-free borylative ring-opening of vinyl epoxides and aziridines”
Org. Biomol. Chem. (2013) 11, 7004 – 7010
X. Sanz, G.M. Lee, C. Pubill-Ulldemolins, A. Bonet, H. Gulyás, S. A. Westcott, C. Bo, E. Fernández

“A Mechanistic Rationale for the 9-Amino(9-deoxy)epi Cinchona Alkaloids Catalyzed Asymmetric Reactions via Iminium Ion Activation of Enones”
J. Am. Chem. Soc., (2013)  135, 9091 – 9098
A. Moran, A. Hamilton, C. Bo, P. Melchiorre

“Synthetic and DFT Studies Towards a Unified Approach to Phlegmarine Alkaloids: Aza-Michael Intramolecular Processes Leading to 5-Oxodecahydroquinolines”
Chem. Eur. J. (2013) 19, 13881–13892
B. Bradshaw, C. Luque-Corredera, G. Saborit, C. Cativiela, R. Dorel, C. Bo, J. Bonjoch

“Understanding electronic ligand perturbation over successive metal-based redox potentials in mononuclear ruthenium-aqua complexes”
ChemPlusChem (2013)  78, 235 – 243
L. Vaquer, P. Miró, X. Sala, F. Bozoglian, E. Masllorens, J. Benet-Buchholz, X. Fontrodona, T. Parella, I. Romero, A. Roglans, M. Rodríguez, C. Bo, A. Llobet