Annual Scientific Report 2014

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