DFT Study of Substituted Effect on Absorption and Emission Spectra of Naphthoquinone Derivatives

Abstract:

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.

• Periodical: Advanced Materials Research (Volumes 233-235)
• Pages: 1878-1883
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.233-235.1878
• Online since: May 2011
• Authors: Li Zhi Wang, Run Zhou Su, Shuo Qi, Wei Yu Gong, Tai Min Cheng
• Keywords: Absorption, Density Function Theory (DFT), Emission, Naphthoquinone Derivatives

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