Recent Posts

Otger joins our group

Otger Crehuet has been awarded with the FPI grant.

Congratulations and welcome to our group!

Aran Insausti and Emilio J. Cocinero at the ISMO

Aran Insausti and Emilio J. Cocinero have visited Pierre Carçabal at the Institut des Sciences Moléculaires d’Orsay (ISMO) in order to cooperate with the PIC project.

In the picture bellow Emilio, Pierre and Aran (from left to right).

Emilio J. Cocinero will give a talk at the University of Valladolid (UVA)

Emilio J. Cocinero will give a talk called “Unravelling bio-structures by high resolution spectroscopies and applications” at the University of Valladolid (UVA) on Friday (October 11).
Emilio Cocinero will present several studies on biomolecules (carbohydrates and glycopeptides) and several applications, exploiting an experimental strategy which combines microwave and laser spectroscopies in high resolution, NMR, computation and synthesis.

Emilio J. Cocinero will give a talk at “Centro de Astrobiología”

The next 4th of October, Emilio J. Cocinero will give a talk called “Unravelling bio-structures and applications by high resolution spectroscopies: Microwave and Laser spectroscopies” at “Centro de Astrobiología”, in Madrid. You can watch the talk live clicking on the following link:

Click bellow for more information:
http://www.cab.inta.es/es/agenda/289/seminario-4-10-2019-unravelling-bio-structures-and-applications-by-high-resolution-spectroscopies-microwave-and-laser-spectrocopies

Our research about 1H‐Indazole has been published in the Chemistry-A European Journal

Bond length alternation is a chemical phenomenon in benzene rings fused to other rings, which has been mainly predicted theoretically. Its physical origin is still not clear and has generated discussion. Here, by using a strategy that combines microwave spectroscopy, custom‐made synthesis and high‐level ab initio calculations, we demonstrate that this phenomenon is clearly observed in the prototype indazole molecule isolated in the gas phase. The 1H‐indazole conformer was detected by rotational spectroscopy, and its 17 isotopologues resulting from single and double heavy atom substitution (13C and 15N) were also unambiguously observed. Several experimental structures were determined and, in particular, the most useful semi‐experimental equilibrium structure (reSE), allowed determination of the heavy atom bond lengths to milli‐Ångstrom precision. The experimentally determined bond length alternation is estimated to correspond to 60:40 contributions from the two resonant forms of 1H‐indazole.


This paper has been accepted by the Chemistry-A European Journal.

Our research about Conformational Behavior of D-Lyxose accepted in The Journal of Physical Chemistry Letters

Understanding the conformational preferences of carbohydrates is crucial to explain the interactions with their biological targets and to improve their use as therapeutic agents. We present experimental data resolving the conformational landscape of the monosaccharide d-lyxose, for which quantum mechanical (QM) calculations offer model-dependent results. This study compares the structural preferences in the gas phase, determined by rotational spectroscopy, with those in solution, resolved by nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulations. In contrast to QM calculations, d-lyxose adopts only pyranose forms in the gas phase, with the α-anomer exhibiting both the 4C1 and 1C4 chairs (60:40). The predominantly populated β-anomer shows the 4C1 form exclusively, as determined experimentally by isotopic substitution. In aqueous solution, the pyranose forms are also dominant. However, in contrast to the gas phase, the α-anomer as 1C4 chair is the most populated, and its solvation is more effective than for the β derivative. Markedly, the main conformers found in the gas phase and solution are characterized by the lack of the stabilizing anomeric effect. From a mechanistic perspective, both rotational spectroscopy and solid-state nuclear magnetic resonance (NMR) corroborate that α ↔ β or furanose ↔ pyranose interconversions are prevented in the gas phase. Combining microwave (MW) and NMR results provides a powerful method for unraveling the water role in the conformational preferences of challenging molecules, such as flexible monosaccharides.

The paper has been accepted by The Journal of Physical Chemistry Letters

2nd Glycobasque Meeting at CIC bioGUNE

CIC bioGUNE celebrated the second Glycobasque meeting on March 22nd with a successful participation.
In the picture bellow, all the participants at the congress:

Our research about Degradation Mechanism and Relative Stability of Methylammonium Halide Based Perovskites accepted in ACS Applied Materials and Interfaces Journal

The correct identification of all gases released during hybrid perovskite degradation is of great significance to develop strategies to extend the lifespan of any device based on this semiconductor. CH3X (X = Br/I) is a released degradation gas/low boiling point liquid arising from methylammonium (MA+) based perovskites, which has been largely overlooked in the literature focusing on stability of perovskite solar cells. Herein, we present an unambiguous identification of CH3I release using microwave (rotational) spectroscopy. An experimental back-reaction test demonstrates that the well-known CH3NH2/HX degradation route may not be the ultimate degradation pathway of MAPbX3 in thermodynamic closed systems. Meanwhile, the CH3X/NH3 route cannot back-react selectively to MAX formation as occurred for the former back-reaction. Metadynamics calculations uncover the X halide effect on energy barriers for both degradation reactions showing a better stability of Br based perovskite ascribed to two aspects: (i) lower Brönsted−Lowry acidity of HBr compared to HI and (ii) higher nucleophilic character of CH3NH2 compared to NH3. The latter property makes CH3NH2 molecules stay preferentially attached on the electrophilic perovskite surface (Pb2+) during the dynamic simulation instead of being detached as observed for the NH3 molecule.