Welcome to the Poblador-Bahamonde Lab of Computational Chemistry
The focus of our group is to reach an in-depth theoretical understanding of regio- and enantion-selective processes. An additional interest is directed to the non-innocent role of the reaction conditions (excess of key reactifs or use of Lewis acids) and solvation. For this, we perform very powerful calculations which include the description of the global system, solvent (implicitly and explicitly) and weak interactions.
Our final goal is to complement and rationalize empirical data confirming a behaviour that will help to predict the outcomes on future experiments, with the aim of the proposal of new powerful catalysts in a rational fashion that will be further tested on collaboration with experimental groups.
- Cyclic Thiosulfonates for Thiol-Mediated Uptake: Cascade Exchangers, Transporters, Inhibitors
T. Kato, B. Lim, Y. Cheng, A.-T. Pham, J. Maynard, D. Moreau, A.I. Poblador-Bahamonde, N. Sakai, S. Matile
JACS Au 2022, 2, 839-852
- Acetylene Derivatives of Cationic Diazaoxatriangulenes and Diaza Helicenes – Access to Red Emitters and Planar Chiral Stereochemical Traits
P. Ondrisek, M. Elie, M. Pupier, A. de Aguirre, A.I. Poblador Bahamonde, C. Besnard, J. Lacour
Chem. Eur. J. 2022, 28, e202104405
- Computational Study of Benzosultam Formation through Gold(I)-Catalyzed Ammoniumation/Nucleophilic Substitution Reaction
R. Pertschi, A. de Aguirre, P. Pale, A. Blanc, A.I. Poblador Bahamonde
Helv. Chim. Acta 2021, 104, e2100133