Quantum chemical investigation on one- and two-photon absorption properties for a series of donor-π-acceptor-type compounds with trivalent boron as an acceptor
aState Key Laboratory of Crystal Materials, Shandong University, 250100 Jinan, Shandong, People’s Republic of China
bDepartment of Theoretical Chemistry, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm, Sweden
Abstract:
In this paper, one- and two-photon absorption properties as well as the transition nature of a series of donor-π-acceptor-type compounds with trivalent boron as an acceptor have been theoretically studied by using INDO/SDCI method. Our calculations indicate that the four o-methyl moieties on the two mesityl groups play an important part in protecting the trivalent boron from being attacked by oxygen in the air. The trivalent boron containing group can be an all-right electron-acceptor with some bulky groups attached to it. On the basis of geometry optimization and UV–vis spectra, the positions and strengths of two-photon absorption for these molecules were reported.