PMID: 30226719Nov 1, 2016Paper

Structural Effect on Absorption and Emission Properties of 1,8-Naphthalimide Derivatives: a DFT Study

Guang pu xue yu guang pu fen xi = Guang pu
Qi QiYueming Sun

Abstract

Using B3LYP/6-31G(d) model, time depended(TD)-B3LYP/6-31+G(d) method and Conductor-like Polarizable Continuum Model (C-PCM)-TD-B3LYP/6-31+G(d) method, we calculated the structure and the absorption and emission spectra of a series of N-substituted 1,8-naphthalimides in both gas-phase and dichloromethane. The influence of the substituents on the electronic absorption spectra and their emission spectra has been discussed on their calculated frontier molecular orbitals contour and their energy levels. Results show that their rings extension from CN group and the substituents on their naphthalimic ring play an important role in the absorption spectra and the emission spectra properties. Modification of OCNCO group and the substituents in their naphthalimic rings breaks the structural symmetry. The Mulliken atomic charges values of NO2 groups from S0 to S1 in 4 positions are a little greater than the 5-positions, which also mean that the 5 position provide more electrons. For MACs of N(Ph)2 and N(Me)2, the 4 position substituents provide more charges than that of 5 position. They not only lead to bigger dipole moments, but also extend frontier orbital contour. Frontier orbitals also show that the modification of OCNCN and the introd...Continue Reading

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