Co-tutorship doctorate with University of Girona

Co-tutorship doctorate with University of Salerno

Thesis: Experimental and computational studies on gold/photo redox catalysed synthesis of biarylsMy curricular internship took place at the Department of Chemistry “Giacomo Ciamician”. My internship focused on studying the homo-coupling reaction of arylazo methyl sulfones in presence of a gold catalyst and 2,2’-bipyridine. Arylazosulfones was used as photo radical initiator. After exposition at visible light, arylazosulfones degrades at aryl radical and the gold catalyst catalyses the formation of biaryls. During the internship, the reaction conditions was optimized and some mechanistic hypothesis were evaluated. Moreover, computational methodologies were used to analyse a hypothetical reaction mechanism. Solvent and substituents effects are also taken into account.

The project focused on studying click chemistry reactions inside of single walled carbon nanotubes (SWCNTs). Particularly, I studied the reaction between benzyl azide and phenyl acetylene using QM/MM methods. The carbon nanotube is described by UFF force field and the reactive system by the M06-2X functional. The influence on activation barrier energies and regioselectivity caused by confinement was analysed varying the diameter of the carbon nanotube. The effects of substituent on phenyl acetylene was also considered.

Thesis: Studio meccanicistico di reazioni competitive E2 vs SN2 all’interno di nanotubi di carbonio.My curricular internship took place at the Department of Chemistry “Giacomo Ciamician”. My internship focused on studying reaction mechanisms through computational methodologies. Particularly, I studied the competition between SN2 and E2 mechanisms inside of single walled carbon nanotubes (SWCNTs). The reaction between ethyl chloride and chloride anion was chosen as model reaction. My attention focused on the effect of confinement on the activation barrier energy and the stability of products. The effect of confinement was studied by varying the diameter of the carbon nanotube, within which the reaction takes place. The whole system is treated with QM/MM methods where a CNT is described by UFF force field and the reactive system by the M06-2X functional.