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Photophysics of Phenylpyrrole Derivatives and Their Acetonitrile Clusters in the Gas Phase and in Argon Matrixes: Simulations of Structure and Reactivity

Schweke, D., Haas, Yehuda and Dick, Bernhard (2005) Photophysics of Phenylpyrrole Derivatives and Their Acetonitrile Clusters in the Gas Phase and in Argon Matrixes: Simulations of Structure and Reactivity. Journal of Physical Chemistry A 109 (17), pp. 3830-3842.

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Abstract

Recent expts. on the dual fluorescence of phenylpyrrole (PP) and pyrrolobenzonitrile (PBN) in supersonic jets and in cryogenic matrixes are analyzed. The structures of the 1:1 clusters are calcd. using ab initio, d. functional theory (DFT) and mol. mechanics (MM) methods. In these calcns., the structures of PP and PBN in the ground state and in two possible min. on the charge-transfer excited ...

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Item type:Article
Date:2005
Additional Information (public):CAN 143:43558 22-13 Physical Organic Chemistry 75-05-8D (Acetonitrile); 635-90-5 (N-Phenylpyrrole); 635-90-5D (N-Phenylpyrrole); 23351-07-7 (4-(N-Pyrrolo)benzonitrile); 23351-07-7D (4-(N-Pyrrolo)benzonitrile) Role: PRP (Properties) (photophysics of phenylpyrrole derivs. and their acetonitrile clusters in the gas phase and in argon matrixes)
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
2005:310109Other
Keywords:Molecular structure (optimized, of acetonitrile clusters with N-phenylpyrrole and 4-(N-pyrrolo)benzonitrile photophysics of phenylpyrrole derivs. and their acetonitrile clusters in the gas phase and in argon matrixes); Charge transfer transition; Cluster structure; Clusters; Excited electronic state; Fluorescence (photophysics of phenylpyrrole derivs. and their acetonitrile clusters in the gas phase and in argon matrixes); Binding energy (total, of clusters, photophysics of phenylpyrrole derivs. and their acetonitrile clusters in the gas phase and in argon matrixes); phenylpyrrole deriv acetonitrile cluster gas phase argon matrix structure
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:5574
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