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Electronic structure and twisted intramolecular charge transfer in dimethylanilines (1987)

LaFemina, John P. ; Duke, C. B. ; Paton, A.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 87 (1987), S. 2151-2157

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The spectroscopically parameterized CNDO/S3 model is used to provide a quantitative description of the valence electron photoemission, ultraviolet absorption, and twisted intramolecular charge transfer fluorescence in N,N-dimethylaniline, p-cyano-N,N-dimethylaniline, and 3-methyl-4-cyano-N,N-dimethylaniline. Additionally, the CNDO/S3 density of valence states was used to determine a twist angle of 30° for both N,N-dimethylaniline and p-cyano-N,N-dimethylaniline via the analysis of gas phase photoelectron spectra.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.453139

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