DFT Study of Substituted Effect on Absorption and Emission Spectra of Naphthoquinone Derivatives
The density functional theory (DFT) is used to compute the ground-state geometries of naphthoquinone derivatives, and lowest singlet excited-state geometries of them have been investigated by the singles configuration interaction (CIS) method. The absorption and emission spectra are calculated by time-dependent DFT (TDDFT) on the basis of the ground- and excited-state geometries, respectively. Our calculations are in good agreement with the available experimental results. The calculated results show that with the introduction of hydroxyl the red-shift was found in the absorption and emission, and the range of spectra reach the visible region. Furthermore, in the absorptions electron transition type was identified from the point-view of molecular orbitals. Study of the effect of hydroxyl and site on spectra can provide the helpful information on further designing molecular devices.
Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He
L. Z. Wang et al., "DFT Study of Substituted Effect on Absorption and Emission Spectra of Naphthoquinone Derivatives", Advanced Materials Research, Vols. 233-235, pp. 1878-1883, 2011