Annual Scientific Report 2015

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.

Topics addressed

• Structure and reactivity of organometallic compounds
• Structure of host-guest systems
• Polyoxometalates
• Big data storage and management

Articles

“Origins of observed reactivity and specificity in the addition of B2Cl4 and analogues to unsaturated compounds”
Org. Biomol. Chem. (2015), 13, 9619-9628
C. Pubill-Ulldemolins, E. Fernández, C. Bo, J. M. Brown

“Ynones Merge Activation/Conjugate Addition of Chalcogenoborates ArE-Bpin (E=Se, S)”
Adv. Synth. Catal. (2015), 357, 3098-3103
M. G. Civit, X. Sanz, C. M. Vogels, C. Bo, S. A. Wescott, E. Fernandez

“The mechanism of CO₂ hydration: a porous metal oxide nanocapsule catalyst can mimic the biological carbonic anhydrase role”
Chem. Commun. (2015), 51, 15596-15599
N. A. G. Bandeira, S. Garai, A. Müller, C. Bo

“Thioboration of α,β-Unsaturated Ketones and Aldehydes toward the Synthesis of β-Sulfido Carbonyl Compounds”
J. Org. Chem. (2015), 80, 2148-2154
M. G. Civit, X. Sanz, C. M. Vogels, J. D. Webb, S. J. Geier, A. Decken, C. Bo, S. A. Westcott, E. Fernández

“Asymmetric metal free β-boration of α,β-unsaturated imines assisted by (S)-MeBoPhoz”
Org. Biomol. Chem. (2015), 13, 1328-1332
E. La Cascia, X. Sanz, C. Bo, A. Whiting, E. Fernandez

“An atomistic insight into light-sensitive polymers with methylstilbene building blocks”
Polym. Int. (2015), 64, 935-941
N. A. G. Bandeira, B. Tylkowski, K. A. Bogdanowicz, M. Giamberini, C. Bo

“A Metal-free Synthesis of N-Aryl Carbamates under Ambient Conditions”
Angew. Chem. Int. Ed. (2015), 54, 11686-11690
W. Guo, J. González-Fabra, N. A. G. Bandeira, C. Bo, A. W. Kleij

“Hydrophobic Effect as a Driving Force for Host-Guest Chemistry of a Multi-Receptor Keplerate-Type Capsule“
J. Am. Chem. Soc. (2015), 137, 5845-5851
N. Watfa, D. Melgar, M. Haouas, F. Taulelle, A. Hijazi, D. Naoufal, J. Bonet Avalos, S. Floquet, C. Bo, E. Cadot

“Highly Efficient Chirality Transfer from Diamines Encapsulated within a Self-Assembled Calixarene-Salen Host”
Chem. Eur. J. (2015), 21, 7144-7150
L. Martínez-Rodríguez, N. A. G. Bandeira, C. Bo, A. W. Kleij

“Al(III)-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity”
Chem. Eur. J. (2015), 21, 6115-6122
L. Peña Carrodeguas, J. González-Fabra, F. Castro-Gómez, C. Bo, A. W. Kleij

“Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform”
J. Chem. Inf. Model. (2015), 55, 95-103
M. Álvarez-Moreno, C. de Graaf, N. López, F. Maseras, J. M. Poblet, C. Bo