Electronic structure and photoelectron spectra of substituted anilines

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Abstract
The spectroscopically parametrized CNDO/S3 model is used to provide a quantitative description of the valence electron photoemissionspectra of a series of substituted anilines. The CNDO/S3 density of valence states was used to determine the twist angles in these molecules via analysis of gas‐phase photoemissionspectra. These twist angles are compared with prior estimates. Finally, a discussion of the use of photoelectron spectroscopy in the determination of molecular geometries is presented.

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