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Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles.

ABSTRACT: 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.

SUBMITTER: Chong DP

PROVIDER: S-EPMC8037839 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles.

Chong Delano P DP

Molecules (Basel, Switzerland) 20210330 7

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. ...[more]

PMID: 33808397

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