Assegno di ricerca disponibile / Post-doctoral fellowship available

È disponibile (da ca. Marzo 2015) un assegno di ricerca biennale sulla tematica Expanding the Limits of Computational NMR spectroscopy

La/il candidata/o deve possedere il titolo di Dottore di ricerca in chimica, o titolo equipollente, o certificazione di ammissione all’esame finale per il conseguimento del titolo di dottore di ricerca o laurea specialistica/magistrale o laurea vecchio ordinamento unitamente a un idoneo e documentato curriculum scientifico-professionale di durata complessiva almeno triennale nell’area scientifica connessa all’attività di ricerca (equiparabile ad un dottorato). È richiesta inoltre una buona conoscenza dei principali metodi della chimica computazionale, ed applicativi quali Gaussian e ADF. Costituirà titolo preferenziale la dimestichezza con la spettroscopia NMR. Gli interessati sono pregati di contattare il prof. Bagno.

A two-year post-doctoral position is available (starting ca. March 2015) on the theme Expanding the Limits of Computational NMR spectroscopy

The candidate must have a Ph. D. degree in chemistry, or be a candidate for the final exam, or have a three-year documented research experience in the area. A sound knowledge of main computational-chemistry methods, and applications as Gaussian or ADF is also required. Familiarity with NMR spectroscopy is preferable. Interested candidates are invited to contact prof. Bagno.

Project details

NMR spectroscopy is a powerful technique for the structure elucidation of diamagnetic molecules and materials, as well as for several paramagnetic systems. Understanding NMR spectra is nowadays often aided by the theoretical prediction of all relevant parameters that determine the observable spectral pattern; this is most often performed by means of density functional calculations, which offer the best compromise between accuracy, feasibility and breadth of applicability. This approach has found wide application in the prediction of the NMR spectra of complex organic molecules, molecules containing heavy atoms and paramagnetic complexes. Especially in the domain of naturally occurring substances, computational predictions are by today’s standards a staple technique used by most groups.
Despite the success achieved, there remain several areas where computational predictions are difficult, unsatisfactory or hardly explored. We mention two such areas (work packages) which we expect to be able to tackle within the proposed time frame, also considering the different requirements and computational burden, as follows.

(a) Magnetically coupled paramagnetic systems (or, more generally, polymetallic complexes) pose further challenges to this already difficult area, owing to the high complexity of their electronic structure. The interpretation of their NMR spectra (a generally complex task for paramagnetics) is hardly attempted and does not go beyond empirical considerations. However, great benefits can be expected from the ability to model them: indeed, materials science and catalysis often employ polymetallic, magnetically coupled systems, and many biochemical processes are based on polymetallic metalloproteins.

(b) 13C NMR spectra of organic molecules containing heavy halogens such as Br or I, a common occurrence in natural substances of marine origin. Such substances are actively sought and investigated as potential drugs; however, their characterization cannot employ standard DFT methods for the prediction of 13C spectra, because the chemical shifts are influenced by relativistic spin-orbit effects. Despite their small magnitude, they clash against likewise small chemical shift ranges and impede successful predictions. There are indications that a substantial change in the level of relativistic treatment is necessary in order to overcome this problem; again, several important areas of current interest will benefit from deploying the proposed approach, such as biochemistry and drug design.

Thus, this proposal aims at applying state-of-the-art computational methods to address the above issues. In addition to the applications listed above, a major aim of this proposal is the development and
testing of a computational protocol that allows to broaden the boundaries of computational NMR spectroscopy. The proponent group holds international recognition of expertise in the field of computational NMR spectroscopy, with emphasis on paramagnetic systems and natural compounds.

Required expertise
Good expertise in computational chemistry is required and some background in NMR spectroscopy and theory is desirable, along with basic experimental skills. The successful candidate shall have a
good knowledge of widely used computational chemistry software such as Gaussian or ADF, and familiarity with a high-end computing environment.
The candidate must have a Ph. D. degree in chemistry and a sound knowledge of main computational-chemistry methods, and applications as Gaussian or ADF. Familiarity with NMR spectroscopy is preferable.