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Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles Chong, Delano P. (Delano Pun), 1936-

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.

Item Metadata

Title
Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles
Creator
Chong, Delano P. (Delano Pun), 1936-
Publisher
Multidisciplinary Digital Publishing Institute
Date Issued
2021-03-30
Description
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.
Subject
excitation spectra; photoelectron spectra; core electron binding energies; X-ray emission spectra; indole and azaindoles
Genre
Article
Type
Text
Language
eng
Date Available
2021-05-12
Provider
Vancouver : University of British Columbia Library
Rights
CC BY 4.0
DOI
10.14288/1.0397436
URI
http://hdl.handle.net/2429/78296
Affiliation
Science, Faculty of; Chemistry, Department of
Citation
Molecules 26 (7): 1947 (2021)
Publisher DOI
10.3390/molecules26071947
Peer Review Status
Reviewed
Scholarly Level
Faculty
Rights URI
https://creativecommons.org/licenses/by/4.0/
Aggregated Source Repository
DSpace

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CC BY 4.0