期刊
CHEMICAL PHYSICS
卷 372, 期 1-3, 页码 61-66出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2010.04.032
关键词
Naphthalimide; Fluorescence; TD-DFT
资金
- Belgian National Fund
- Wallonie-Bruxelles International
- Fonds de la Recherche Scientfique
- Ministere Francais des Affaires etrangeres et europeennes
- Ministere de l'Enseignement superieur et de la Recherche
With the help of Time Dependent-Density Functional Theory (TD-DFT), we evaluate the absorption and emission wavelengths of a group of 1,8-naphthalimide derivatives. For both phenomena, the impact of the bulk solvent effects have been modeled using the Polarizable Continuum Model (PCM). The main goal of this contribution is to gather insights regarding the accuracy of the PCM-TD-DFT protocol for modeling. fluorescence wavelengths. For the naphthalimide compounds considered in this paper, it turned out that the mean absolute deviations computed for the absorption (0.13 eV) and. fluorescence (0.16 eV) phenomena are similar, both being significantly reduced if a simple linear fit is performed. The inclusion of environmental effects in the model appears essential to ensure a valid description of the excited-state properties. (C) 2010 Elsevier B. V. All rights reserved.
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