Disclosing and exploiting (poly)radicalism in conjugated molecules by modern DFT methods
Juan Carlos Sancho García
Department of Physical Chemistry, University of Alicante, Alicante, Spain
Mardi 22 Janvier 2019, 15h00
bibliothèque LCT, tour 12 - 13, 4ème étage
We systematically investigate the relationships between structural and electronic effects for radical(oids) compounds of varying topology (i.e. linear vs. cyclic oligoacenes) and chemical nature (oligoacenes vs. oligophenacenes). We also study finite-size SWCNT by adding layers and/or end-caps (i.e. hemifullerenes) to modify their (poly)radicaloid nature. The multiconfigurational nature of the systems prompted us to apply finite-temperature and orbital-optimized DFT methods, with additional RAS-SF calculations backing up these results. We finally explore how minor structural modifications of the cyclic forms can alter the results, showing e.g. the potential use of these systems as molecular templates for the growth of well-shaped carbon nanotubes, as well as the usefulness of modern theoretical tools for molecular design.