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| Item type: | Article | ||||
|---|---|---|---|---|---|
| Journal or Publication Title: | Journal of Physical Chemistry A | ||||
| Volume: | 109 | ||||
| Number of Issue or Book Chapter: | 17 | ||||
| Page Range: | pp. 3830-3842 | ||||
| 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: |
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| 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 |
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 ...
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 state are taken from a recent theor. anal. The structures of PP and PBN clusters with a larger no. of acetonitrile mols. are also calcd. using the mol. mechanics method. It is shown that the fact that small PP:AN and PBN:AN clusters do not exhibit any charge-transfer (CT) type emission, whereas for PBN:ANn clusters (n >= 4) CT emission is obsd., can be understood on the basis of the calcd. structures. The trapping of PP and of PBN in an argon matrix (neat and doped with acetonitrile) is simulated by a mol. dynamics procedure. The observation of locally excited (LE) fluorescence only from PP in neat argon, whereas from argon-trapped PBN both CT and LE emission bands are obsd., is readily understood on the basis of these simulations. Moreover, the appearance of CT emission from PP-doped argon matrixes when acetonitrile is added is also explained, as well as the relatively small spectral shift obsd. upon addn. of acetonitrile to PBN-doped argon matrixes.
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