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The absorption and emission spectra of a series of 4 carbazolyl/4 diphenylamino N --(H --, methyl, cyclohexyl, 1, 8 naphthalimide derivatives in gas phase have been calculated using TD B3LYP/6 31G* approaches With different substit uents on the N imide group and naphthalimic group, their optical properties in solvent ha ve also been studied by C PCM model . Result show that there are three peaks in the absorption spectra. For absorption spectra, the third peak, similar to the luminesce nt peak emitted by diphenylamine or carbazoly, the second peak, similar to the luminescence emitted by the 1, 8 naphthalimide, and a considerable long wavelength luminescent are observed. The extended conjugation comprising the carbazolyl and naphthalimide moieties, attributed to the coplanar geometry, endows the first peak excited state with charge transfer property ..
1,8 N aphthalimide derivatives F rontier orbitals A bsorption spectra E mission s pectra Intr amolecular charge transfer DFT.
QI QI, WANG YUQIAO, DAI YUNQIAN, SUN YUEMING, Spectroscopic properties of carbazolyl and diphenylamino naphthalimide derivatives: the role of solvent and rotational relaxation, Optoelectronics and Advanced Materials - Rapid Communications, 10, 5-6, May-June 2016, pp.410-416 (2016).
Submitted at: July 10, 2015
Accepted at: June 9, 2016