Studies on the Effectes of XC Functionals and Basis Sets on the Geometrical Structures, Absorption and Emission Spectra of a 1,8-naphthalimide Derivative

Yuan Fang Hu; Guang Hua Nie

doi:10.4028/www.scientific.net/AMR.904.195

Paper Titles

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Studies on the Effectes of XC Functionals and Basis Sets on the Geometrical Structures, Absorption and Emission Spectra of a 1,8-naphthalimide Derivative
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Studies on the Effectes of XC Functionals and Basis Sets on the Geometrical Structures, Absorption and Emission Spectra of a 1,8-naphthalimide Derivative

Abstract:

N-Hexyl-4-(thiophen-2-yl)-1,8-naphthalimide (HTNI) is one of the 1,8-naphthalimide derivatives with excellent fluorescence property. A scheme of time-dependent density functional theory (TDDFT) and configuration interaction singles (CIS) approach in conjunction with polarizable continuum models (PCMs) are employed to make a detailed investigation of the emitting energy. The transition energies of absorption and emission are computed using five exchange-correlation (XC) functionals, B3LYP, PBE0, M06, CAM-B3LYP, and wB97XD as well as 6-31G* and 6-31+G* basis sets. The results show that the predicted emitting energies as well as the absorption ones are dominated mainly by XC functional to be used. By comparing the calculated electron transition energies to experimental observations, it is found that PBE0 functional in combination with 6-31G* basis set is the best method to reproduce the experimental spectra of HTNI.