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Quantum-chemical calculations with the time-dependent density function theory (TDDFT) have been carried out for 5-phenyl-5H-phenanthridin-6-one (PP). For this molecule, dual fluorescence and in-tramolecular charge transfer (ICT) were experimentally observed. The B3LYP functional with 6-311+G (2d, p) basis set has been used for the theoretical calculations. The solvent effects have been described within the polarizable continuum model (PCM). Ground-state geometry optimization reveals that the phenyl/phenanthridinone dihedral angle equals 90.0°, a nearly perpendicular structure. Vertical ab-sorption energy calculations characterize the lower singlet excited states both in gas phase and in solvents. It can be found that the lower excited states have locally excitation (LE) feature. Through constructing the potential energy curves of both isolated and solvated systems describing the LE→ICT reaction and fluorescence emission, we obtain the enthalpy difference AH between the LE and ICT states, energy barrier Ea, and energy difference δEFC, indicating the structural changes taking place during the ICT reaction. Potential curve and calculated emission energies for both isolated and sol-vated systems show a dual fluorescence phenomenon, consisting of a LE emission band and a red-shifted ICT band. Our calculations including the solvent effects indicate that the dual fluorescence is brought about by the change in molecular structure connected with the planarization of the twisted N-phenylphenanthridinone during the ICT reaction.
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篇名 Theoretical investigation on dual fluorescence and intramolecular charge transfer of 5-phenyl-5H-phenanthridin-6-one
来源期刊 中国科学B辑(英文版) 学科
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年,卷(期) 2008,(7) 所属期刊栏目
研究方向 页码范围 632-639
页数 8页 分类号
字数 语种 英文
DOI 10.1007/s11426-008-0036-1
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中国科学:化学(英文版)
月刊
1674-7291
11-5839/O6
16开
北京东黄城根北街16号
1950
eng
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