Using hybrid density functional theory methods, the static first (β) and second (γ) hyperpolarizabilities of a donor-acceptor disubstituted singlet diradical system built from phenalenyl radicals linked by an acetylene π-conjugated bridge, DA-BPLE, is investigated and compared to an analogous closed-shell system, DA-BPRY, built from pyrene rings. DA-BPLE presents an intermediate diradical character and exhibits β and γ values about 14 and 7 times larger than those of DA-BPRY having a similar π-conjugation length, respectively. These results suggest the applicability of the structure-property relation in γ of symmetric diradical systems to β and γ of asymmetric diradical systems.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry