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

Abstract:

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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.

Info:

Periodical:

Advanced Materials Research (Volumes 233-235)

Edited by:

Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He

Pages:

1878-1883

DOI:

10.4028/www.scientific.net/AMR.233-235.1878

Citation:

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

Online since:

May 2011

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Price:

$35.00

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