Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles.
The vibronic profiles of one-photon absorption spectra of dioxaborine heterocycles in gas phase and solution have been calculated at the Hartree-Fock and density-functional-theory levels. The polarizable continuum model has been applied to simulate the solvent effect, while the linear coupling model is used to compute the Franck-Condon and Herzberg-Teller contributions. It is found that a good agreement between theory and experiment can be achieved when the solvent effect and electron correlation are taken into account simultaneously. For the first excited charge-transfer state, the maximum of its Herzberg-Teller profile is blueshifted from that of the Franck-Condon profile. The shifted energy is found to be around 0.2 eV, which agrees well with the measured energy difference between two- and one-photon absorptions of the first excited state.
Wang
Yan-Hua
YH
Department of Theoretical Chemistry, Royal Institute of Technology, AlbaNova University Center, S-106 91 Stockholm, Sweden.
Halik
Marcus
M
Wang
Chuan-Kui
CK
Marder
Seth R
SR
Luo
Yi
Y