Abstract
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.
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