TY - JOUR
T1 - First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems
AU - Nakano, Masayoshi
AU - Ohta, Suguru
AU - Tokushima, Kazuya
AU - Kishi, Ryohei
AU - Kubo, Takashi
AU - Kamada, Kenji
AU - Ohta, Koji
AU - Champagne, Benoît
AU - Botek, Edith
AU - Takahashi, Hideaki
PY - 2007/7/27
Y1 - 2007/7/27
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=34447266908&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2007.05.104
DO - 10.1016/j.cplett.2007.05.104
M3 - Article
AN - SCOPUS:34447266908
SN - 0009-2614
VL - 443
SP - 95
EP - 101
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -