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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 ; Dick, Bernhard



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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