期刊
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
卷 259, 期 -, 页码 25-32出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jphotochem.2013.02.023
关键词
Fluorescence; TD-DFT; Nucleobase analogues
资金
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Canadian Foundation for Innovation (New Opportunities Fund)
In this work, we present time dependent density functional theory (TD-DFT) computations of the photophysical properties for a recently synthesized family of emissive RNA nucleobases (see: D. Shin, R.W. Sinkeldam, Y. Tor, Journal of the American Chemical Society 133 (2011) 14912-14915). These modified analogues are obtained by replacing the imidazole moiety of the RNA nucleobases with thiopene and represent a complete alphabet of emissive and isomorphic analogues derived from one heterocylic nucleus. An extensive study of absorption and emission wavelengths as well as the excited state charge transfer character for these molecules was conducted at the TD-DFT/6-311++G(2df,2p) level of theory employing the CAM-B3LYP, B3LYP and PBEO functionals in water and dioxane. The theoretical results reveal good agreement with the reported experimental data. The nature of the low-lying excited states are compared and contrasted with their naturally occurring RNA nucleobase counterparts. (C) 2013 Elsevier B.V. All rights reserved.
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