Bo

Research group

FULL REPORT

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

  • Structure and reactivity of organometallic compounds
  • Structure of host-guest systems
  • Polyoxometalates

Articles

“The Energy Landscape of Uranyl–Peroxide Species”
Chem. Eur. J. (2014) 20, 3646 – 3651
E. Tiferet, A. Gil, C. Bo, T. Y. Shvareva, M. Nyman, A. Navrotsky

“Oxygenation by Ruthenium Monosubstituted Polyoxotungstates in Aqueous Solution: Experimental and Computational Dissection of a Ru(III)–Ru(V) Catalytic Cycle”
Chem. Eur. J. (2014) 20, 10932 – 10943
A. Sartorel, P. Miró, M. Carraro, S. Berardi, O. Bortolini, A. Bagno, C. Bo, M. Bonchio

“Encapsulated Water Inside Mo132 Capsules: The Role of Long-Range Correlations of about 1 nm”
J. Phys. Chem. C (2014) 118, 5545 − 5555
M. García-Ratés, P. Miró, A. Müller, C. Bo, J. B. Ávalos

“Face to face activation of phenylselenium boranes with α,β-unsaturated carbonyl substrates: facile synthesis of C-Se bonds”
Chem. Comm. (2014) 50, 8420 − 8423
X. Sanz, C. M. Vogels, A. Decken, C. Bo, S. A. Westcott, E. Fernández

“Highly Active Aluminium Catalysts for the Formation of Organic Carbonates from CO2 and Oxiranes”
Chem. Eur. J. (2014) 20, 2264 – 2275
C. J. Whiteoak, N. Kielland, V. Laserna, F.Castro-Gómez, E. Martin, E. C. Escudero-Adán, C. Bo, A. W. Kleij

“Ru−Zn Heteropolynuclear Complexes Containing a Dinucleating Bridging Ligand: Synthesis, Structure, and Isomerism”
Inorg. Chem. (2014) 53, 12407 − 12415
L. Mognon, J. Benet-Buchholz, S. M. Wahidur Rahaman, C. Bo, A. Llobet

“Phosphinothiolates as Ligands for Polyhydrido Copper Nanoclusters”
Chem. Eur. J. (2014) 20, 16121 – 16127
M. A. Huertos, I. Cano, N. A. G. Bandeira, J. Benet-Buchholz, C. Bo, P. W. N. M. van Leeuwen