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| Dokumentenart: | Artikel | ||||
|---|---|---|---|---|---|
| Titel eines Journals oder einer Zeitschrift: | Journal of Physical Chemistry A | ||||
| Band: | 109 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 17 | ||||
| Seitenbereich: | S. 3830-3842 | ||||
| Datum: | 2005 | ||||
| Zusätzliche Informationen (Öffentlich): | 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) | ||||
| Institutionen: | Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick | ||||
| Identifikationsnummer: |
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| Stichwörter / 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-Dezimal-Klassifikation: | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status: | Veröffentlicht | ||||
| Begutachtet: | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden: | Zum Teil | ||||
| Dokumenten-ID: | 5574 |
Zusammenfassung
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 ...
Zusammenfassung
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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