Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles Chong, Delano P. (Delano Pun), 1936-
After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.
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