کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
177053 | 458962 | 2012 | 6 صفحه PDF | دانلود رایگان |
The geometry and excited state characteristics of five N-triazinyl derivatives of 1-aminopyrene were calculated using AM1, CNDO/S and ZINDO/S methods. For the optimized structures of the studied molecules, Lb, La and Bb transitions (localized on the amino pyrene moiety) were found, as well as charge-transfer states characterized by a charge transfer from the amino pyrene to the triazinyl ring. The energy of such strongly polar charge-transfer states depends on the chemical structure of the compound and on the solvent polarity. The relationships among each charge-transfer-to-emitting state energy gap, solvent polarity and fluorescence quantum yield of the studied compounds are discussed.
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► Excited state properties of N-triazinyl-1-aminopyrenes were calculated by CNDO/S.
► The transitions with a strong CT to MO localized on trizinyl ring were found.
► Their energy decreases with the electronegativity of the triazinyl ring.
► Their energy dramatically decreases also with solvent polarity (ZINDO).
► The energy gap between the CT and emitting state determines the qF.
Journal: Dyes and Pigments - Volume 92, Issue 3, March 2012, Pages 1331–1336