Organic Radicals Via Single Electron Transfer In Lewis Pairs: New Frontiers In Reactivity

About this position

Organic radicals –metal-free molecules with unpaired electrons– offer unique magnetic and reactivity properties, allowing access to, for instance, novel qubit implementations and valuable chemical transformations. However, due to the reactive nature of radicals and the non-trivial chemistry required for their preparation, strict structural and electronic limitations are imposed on the available systems, limiting their potential applications.

In our group, we approach this problem from a multidisciplinary perspective that integrates computational modelling, advanced spectroscopic techniques and organic chemistry. The overall aim of our research is to develop mechanisms that enable facile radical formation in simple reaction conditions, employing available and inexpensive reactants, and applicable to a broad range of molecules, to fully harness the extraordinary properties of organic radicals. To that end, we focus on

Lewis pairs

,

i.e.

, a pair of molecules where one unit wants to give away its electrons whereas the other one wants to take them, as a platform to implement

Single Electron Transfer (SET)

processes that lead to radical formation. This opens an immense range of opportunities, as one is left with two distinct radicals that can engage in multiple reactivity pathways – we aim at understanding how such pathways can be selectively controlled to access specific chemical transformations.

Building on ongoing studies at the group, you will contribute to our goal using a range of

computational chemistry methods

. In particular, you will be involved in the following tasks:

Study the SET process in structurally diverse Lewis pairs.

Describe the electronic structure of the resulting radicals. For this you will employ density functional theory and multireference-based methods.

Characterise reaction profiles to gain mechanistic insights into the radicals’ reactivity, both in standard organic chemistry settings as well as in protein environments.

Data processing, following internal procedures to comply with FAIR practises, and report writing.

Participate in group meetings and present periodically your research progress.

Attend conferences and congresses to present the results obtained.

You will be joining a young, highly motivated, and dynamic group, where you will work in close contact with group members specialising in the synthesis and characterisation of the molecules under study. As a result, you will be in an environment that will allow you to validate your work, engage in a continuous and constructive exchange of ideas with your experimental colleagues, and maximise the impact of your research. Overall, you will be contributing towards advancing a highly ambitious and multidisciplinary project, with the potential to reveal new, radical-based reaction mechanisms and establish fundamentally novel design strategies in the field of organic magnetism.

Alongside computational work, you will be trained in critical data analysis, experimental design, and interpretation of mechanistic results, developing strong problem-solving and reasoning skills. You will also receive guidance in scientific writing, oral communication, and presentation skills, as well as project management, time management, and research planning. Opportunities for networking and interdisciplinary collaboration will further enhance career readiness.

This integrated approach ensures that you will graduate with a broad skill set encompassing computational, analytical, mechanistic, and professional competencies, preparing you for diverse careers in academia, industry, or sustainable chemistry leadership.

More information can be found in the group’s

website

.