Theoretical study on the relationship between the molecular structures and optoelectronic properties of aromatic-fluorinated sumanene derivatives

Abstract

The aromatic-fluorinated sumanene derivatives have been designed and studied systematically by DFT and TDDFT methods. The geometric structures, frontier molecular orbitals, ionization potentials, electron affinities, recombination energies, absorption spectra, fluorescence...

Supramolecular Chemistry of Sumanene

“…[11,12] Apart from the above-discussed experimental works, supramolecular architectures featuring the sumanene motif were also recently the subject of theoretical works, elucidating the potential of such systems in catalysis, i.e., dinitrogen activation [27] (sumanene metallic clusters) or oxygen reduction reaction [28] (pyrrolic, pyridinic, and graphitic sumanenes). On the other hand, theoretical [29] and experimental [30,31] works on fluorinated sumanene derivatives expanded the discussion on using such modified buckybowls toward optoelectronic applications, which were also previously computed for sumanene [15,32,33] and its derivatives comprising heteroatoms in the bowl. [15,29] Extensive computational works, including those published very recently, were also reported in the field of using sumanene buckybowl toward the development of new generation of efficient hydrogen storage materials.…”

“…On the other hand, theoretical [29] and experimental [30,31] works on fluorinated sumanene derivatives expanded the discussion on using such modified buckybowls toward optoelectronic applications, which were also previously computed for sumanene [15,32,33] and its derivatives comprising heteroatoms in the bowl. [15,29] Extensive computational works, including those published very recently, were also reported in the field of using sumanene buckybowl toward the development of new generation of efficient hydrogen storage materials. [34][35][36][37][38][39] All these efforts clearly suggest that proper design and successful synthesis of sumanene containing supramolecular systems might offer exciting possibilities in the yet unexplored areas of applications of this molecule.…”