Research topics

Our group has several on going research topics which combine different photochemical aspects both experimental and theoretical.

If you are interested in participating in any of these topics, or you would like to have information regarding vacancies in our research group and available grants, please contact me.

Design and Photochemical Characterization of Biomimetic Molecular Motors

During my postdoctoral stay in the laboratories of Professor Massimo Olivucci(Siena, Italy) I contributed to synthesize and characterize a series of biomimetic molecular motors based on the retinal chromophore. In that combined work (experimental and computational) we demonstrated that certain retinal analogues satisfy many of the criteria required for an ideal, efficient molecular motor.

At the moment, this research tries to produce a new generation of molecular motors based on the previous results. The approach is still a combination of computational and experimental techniques that allow a rational design of molecules. The work, in collaboration with Professor Olivucci, seek to obtain molecules with better properties and useful in technological applications.

Computational Exploration of Photochemical Reactions

We use state-of-the-art quantum chemical methods to investigate photochemical reactions of synthetic interest. In particular, the reactivity of diverse organic chromophores is investigated within the CASSCF/CASPT2 strategy. Remarkable results have already been obtained in the N-cyclopropylimine-1-pyrroline photorearrangement.

We will extend this kind of study to other important organic chromophores, both in singlet and triplet states.

Fischer Carbene Complexes Photochemistry

My Doctoral Thesis is entitled "Photochemical Reactivity of Fischer Imine-Carbene Complexes. Synthetic Scope, Mechanistic Aspects and Theoretical Calculations." (supervisors Professors Pedro J. Campos and Miguel A. Rodriguez). The project implied the synthesis of Group VI organometallic species and its reactivity toward unsaturated compounds to produce 3 and 5-membered heterocycles. This methodology allows a simple and effective synthesis of a great number of compounds with the pyrroline substructure and a different substitution pattern.

Subsequently, we extended this reactivity by including different substituents in both complexes and unsaturated species resulting in a general doorway to pyrroles, 2H-pyrroles, oxazolines, azadienes, crossed-conjugated trienes, isoquinolines, indenes, pyrrolones, triazolines and cyclopropanes.

The current research includes a further extension of this reactivity to other organometallic compounds (carbene complexes stabilized by several heteroatoms, Rhodium carbene complexes...), the use of different unsaturated species to generate diverse reaction products, and the introduction of chirality in the synthesis.

Computational Study of Organometallic Reactivity

Parallel to the experimental study of the previous section, we carried out a theoretical study of these reactions with the program package Gaussian. The obtained results agree with the experimental data. The computational research has allowed, in turn, to design modifications to improve the reactivity of these systems.

At the moment this work aims at explaining some anomalous product distribution experimentally found. Besides, we are seeking modifications to turn this methodology into a synthetically useful way to different types of products.

The N-cyclopropylimine-1-pyrroline Rearrangement and Related Reactions.

The mechanistic study of Fischer imine-carbene complexes photoreactions allowed for the discovery of a new photochemical reaction: the N-cyclopropylimines to pyrrolines photorearrangement. This reaction and its thermal version, which we have also studied, are included within the vinylcyclopropane-cyclopentene (VCP-CP) family of rearrangements. A careful experimental analysis completed by a broad computational study allowed obtaining comprehensive mechanistic data.

At the moment this work seeks to extend the synthetic utility of the method by using metal catalysts to smooth the conditions of the thermal version and to expand the photochemical reactivity to other type of compounds.