Reactivity and transport properties of (di)radical(oid)s: A combined Valence Bond and Conceptual DFT study. (FWOTM928)

Chemistry is the science of substances and the transformations between them during chemical reactions. When a chemist thinks about a radical, a molecule with an unpaired electron, a profound reactivity comes to mind; (most) radicals react instantly with almost anything that crosses their path. Diradicals, molecules containing two unpaired electrons, are often considered to express a similar reactivity as monoradicals. However, common sense clearly refutes this simplistic line of thought; we breathe atmospheric oxygen (O2), a prototype diradical, constantly and depend on it for our very survival. Getting to a better understanding of what causes the moderation of the reactivity of oxygen and other diradicals and diradicaloids (molecules for which
the electronic structure closely resembles that of a diradical) is the main objective of this proposal. Once a better understanding is obtained of what factors determine the reactivity of (di)radical (oid)s, these new insights will be applied to the field of single-molecule electronics, with the goal
of designing molecular wires with an improved conductivity and switches with an increased switching power among others.

Keywords:chemistry

Disciplines:Nuclear chemistry