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Conical intersections and the electronic structure of the excited states of N-phenyl pyrrole - a prototype molecule exhibiting dual fluorescence

Haas, Yehuda, Zilberg, S. and Dick, Bernhard (2008) Conical intersections and the electronic structure of the excited states of N-phenyl pyrrole - a prototype molecule exhibiting dual fluorescence. Polish Journal of Chemistry 82 (4), pp. 773-793.

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Abstract

The mechanism leading to dual fluorescence in substituted benzene derivs. is discussed using N-Ph pyrrole (PP) as a test mol. A model based on the quasi-Jahn-Teller distortion of the charge transfer (CT) state of PP, similar to that of the benzene anion radical, is presented. The model helps to locate stationary points on the S1 singlet excited state potential surface, and to construct an energy ...

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Item type:Article
Date:2008
Additional Information (public):CAN 148:471497 22-9 Physical Organic Chemistry 1197-19-9 (DMABN) Role: PRP (Properties) (N-phenylpyrrole vs.; conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); 635-90-5 (N-Phenylpyrrole) Role: PRP (Properties) (conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); 71-43-2D (Benzene) Role: PRP (Properties) (model for; conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
2008:453121Other
Keywords:Radical ions (anions, conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); Charge transfer state; Dipole moment; Electronic structure; Excited singlet state; Internal rotation; MCSCF; Potential energy hypersurface; Rotamers; Substituent effects (conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); Fluorescence (dual, conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); Conformational transition (internal rotation, conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); Electron transfer (intramol., conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); Jahn-Teller effect (quasi-, conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); Bond angle (torsional, conical intersections and electronic structure of excited states of N-phenylpyrrole as prototypical dual fluorescence mol.); conical intersection electronic structure phenylpyrrole prototype mol exhibiting fluorescence
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Partially
Item ID:5551
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