Category Archives: Publications

Thiophenol stacking motions

An investigation on the thiophenol dimer and trimer was published in the Journal of Physical Chemistry Letters. The weakly-bound dimer adopts a stacked structure, while simultaneously maintaining a weak S-HĀ·Ā·Ā·S hydrogen bond. Two isomers were detected for the dimer in the gas-phase. Notoriously, a large-amplitude motion was observed in one of the dimers, exchanging the proton donor and aceptor thiol groups.

 


Matrine isomerism

An investigation on matrine , a tetracyclic bis-quinolizidine alkaloid from the Sephora plants, was published in January 2021 in Journal Ā of Organic Chemistry. The molecule showed two (trans and cis) isomers in the gas-phase, confirmingĀ conformational rearrangements in matrine alkaloids. Matrine alkaloids have four stereogenic carbon centers, producing a large family of 16 stereoisomers in 8 enantiomeric pairs.


Non-covalent interactions

We published in Chemistry: A European Journal a Minireview on rotational studies of non-covalent interactions, which appeared in the Reviews Showcase section of the Journal. In the article, entitled “The Hydrogen Bond and Beyond: Perspectives for Rotational Investigations of Nonā€Covalent Interactions“, we emphasize how the new broadband microwave techniques have boosted the possibilities for analyzing larger clusters and weaker interactions with rotational resolution.

The forest of non-covalent interactions has more trees than expected. Read the minireview to check out why.

Sparteine in PCCP

The dimer sparteine-water has been highlighted as cover of PCCP and part of “2017 PCCP HOT Articles“. Sparteine is a tetracyclic quinolizidine alkaloid used in assymetric synthesis, with two trans and cis conformations. We investigated whether addition of a water molecule flips the molecule by formation of a double hydrogen bond to the cis diamine used in metal complexation. Kinetic reasons explain that the cluster retains the monomer trans conformation.

In the cover picture below the conversion between the observed trans isomer (above) and the alternative cis isomer (below).


Cotinine in Chemistry News

A work on the nicotinoid cotinine in collaboration with Emilio Cocinero in Bilbao has been highlighted in ChemistryViews (the electronic Chemistry magazine by Wiley and ChemPubSoc) and the Cover of Chemistry: A European Journal. The manuscript presents a rotational investigation of cotinine, where two conformations were found and compared to nicotine.

Below the note in ChemistryViews

… and the cover of CEJ:


New PCCP cover

New cover on PCCP! A work in collaboration with the Brooks H. Pate group in Virginia was featured as cover of PCCP in the July 28th issue. We show how transient chirality in the anesthetic sevoflurane is stabilized on formation of the dimer, as two different diastereoisomers (homochiral: left/left or right/right; heterochiral: left/right or right/left) are formed and distinguished by their spectral rotational signature. The structure of the dimers were fully resolved usign isotopic information, rendering information on the weak hydrogen bonds stabilizing the cluster.

PCCP cover sevo2sevo2