Category Archives: Molecular Structure

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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:


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Enflurane published

The conformational landscape of enflurane was published in Chemistry – A European Journal. This report closes a series or rotational investigations on volatile and injection anesthetics, including among others sevoflurane, isoflurane and propofol. Enflurane has three distinct rotamers in the gas phase, originated by the internal rotation of the terminal chlorine atom. The presence of hyperfine interations and different isotopologues resulted in a crowded spectrum, as can be observed in the figure below.figure-ethrane-web


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B. Sc. Exams

Congratulations to Elena Caballero-Mancebo who passed her B. Sc. dissertation last July 15th at the UVa Faculty of Sciences. Elena’s work was titled “Molecular Modelling and Rotational Spectroscopy of Multiconformational Systems” and got a qualification of 9/10.

et


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PCCP cover

A work on the intermolecular cluster pyridine-methane in collaboration with the group of  Walther Caminati has been chosen as cover of PCCP. Methane behaves in the complex as a noble gas, binding on top of the aromatic ring. This T-shape structure contrasts with the in-plane structure of other pyridine clusters involving halomethanes.

portada_PCCP_pyr-CH4


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ISMS meeting

The International Symposium on Molecular Spectroscopy (ISMS), a landmark for the high-resolution Spectroscopy community, will move to Champaign-Urbana this year (June, 16-20). The meeting follows 68 succesful editions at the Ohio State University (Columbus, OH). Our group collaborates in five communications.

TOC caprolactone version 2

We show in the figure above two conformations observed for the floppy seven-membered ring of caprolactone.


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Sevoflurane···benzene

A work in collaboration with the Pate group in Virginia examined the weakly-bound cluster of sevoflurane···benzene ans was published in Angewandte Chemie. The primary interaction is a relatively strong C-H···pi hydrogen bond. The presence of additional C-H···F weak interactions hinders the six-fold symmetric internal rotation of benzene around sevoflurane. This is probably the first time that such a V6 barrier has been determined in a intermolecular complex.

sevo-benzene

 


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J2IFAM meeting over

The VI meeting of young researchers in Atomic and Molecular Physics (J2IFAM-2014) organized in Bilbao (January 22-24) is now over. Montse gave a talk on pyridine···freon intermolecular complexes last Thursday 23rd.

pyr-CFCs

 

J2ifam