The tunability of the open-shell character of a molecule is a successful strategy for design of compounds with attractive optical, magnetic and electronic properties. For example, many molecules with low to intermediated diradical character were proposed as new materials for implementations in non-linear optics and solar cells. The open-shell approach for molecular modelling, however, possesses and inherent disadvantage: in most cases the compounds with open-shell character are also highly reactive and/or unstable. In order to move forward to the practical application of such materials, it is very important to quantify and explore in detail the relationship between diradical character and stability, which is the objective of the present study. Therefore, we have performed diradical character calculations on a series of o- and p-quinone methides. This set of compounds is fruitful because there are experimental data on the stability and reactivity of the molecules. Using statistical approaches, the structure-properties relationships are revealed and a model is derived to settle the compromise between diradical character and real application from stability perspective.

Diradical character vs. stability: Where is the perfect intersection for real materials?

ACS Fall 2021

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