Reactivity and stability of N-centered radicals

Chemistry Internship

Type of Project: Theory

Location: Donostia

Abel de Cózar

Nitrogen-centered radicals are a versatile group of reactive species commonly used in organic synthesis. Depending on the N-hybridization and structure, these species can behave as nucleophiles or electrophiles in radical transformations. Despite their versatility and usefulness in synthetic methodologies, the chemistry of N-centered radicals is mostly unexplored.

The objectives of this project are: (i) analysis of the stability of different N-centered radical and (ii) evaluation of their reactivity and catalytic performance in addition and cyclization reactions. To reach these goals, the candidate will learn how to perform DFT optimizations, compute energetic reaction profiles and analyze the electronic structure of open-shell compounds.

The candidate should have a basic knowledge on quantum mechanics (assumed in chemistry and physics BSc. students). Good background on mechanistic organic chemistry would be welcome.