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Computational characterization of low-lying states and intramolecular charge transfers in N-phenylpyrrole and the planar-rigidized fluorazene

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Computational characterization of low-lying states and intramolecular charge transfers in N-phenylpyrrole and the planar-rigidized fluorazene.htm (392bytes)
Date
2006-01
Author
Xu, Xuefei
Cao, Zexing
曹泽星
Zhang, Qianer
张乾二
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  • 化学化工-已发表论文 [14469]
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Abstract
Low-lying states and intramolecular charge transfers in N-phenylpyrrole (PP) and its planar-rigidized derivative fluorazene (FPP) have been investigated by ab initio methodologies. On the basis of calculations, properties of the excited states and plausible dual-fluorescence mechanisms have been elucidated. Present results show that S-2 as a key state is involved in the consecutive photophysical processes. The S-2 state is easily populated under excitation. In the polar MeCN solution, S-2 can evolve to either a lower-energy locally excited state or a lower-energy solvated intramolecular charge-transfer state (S-ICT). The former emits a normal fluorescence back to the ground state, and the latter is exclusively responsible for the red-shifted fluorescence band. Calculations reveal that the emissive ICT states in both FPP and PP have similar geometric features, an elongated N-phenyl bond, a pyramidal carbon atom linking the pyrrole ring, and a quinonoid phenyl ring The twisting of molecule around the N-phenyl bond is not necessary for the intramolecular charge transfer. Predicted absorption and emission spectra are in reasonable agreement with the experimental observations.
Citation
JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(5):1740-1748
URI
http://dx.doi.org/doi:10.1021/jp055695a
https://dspace.xmu.edu.cn/handle/2288/10877

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