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

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

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 p...

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Bibliographic Details
Main Author: Delano P. Chong
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Molecules
Subjects:
excitation spectra
photoelectron spectra
core electron binding energies
X-ray emission spectra
indole and azaindoles
Online Access:https://www.mdpi.com/1420-3049/26/7/1947
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spelling doaj-f66ab70033994208af1ec4efe01a170e2021-03-30T23:05:16ZengMDPI AGMolecules1420-30492021-03-01261947194710.3390/molecules26071947Computational Study of the Electron Spectra of Vapor-Phase Indole and Four AzaindolesDelano P. Chong0Department of Chemistry, University of British Columbia, 2016 Main Mall, Vancouver, BC V6T 1Z1, CanadaAfter 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.https://www.mdpi.com/1420-3049/26/7/1947excitation spectraphotoelectron spectracore electron binding energiesX-ray emission spectraindole and azaindoles
collection DOAJ
language English
format Article
sources DOAJ
author Delano P. Chong
spellingShingle Delano P. Chong
Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles
Molecules
excitation spectra
photoelectron spectra
core electron binding energies
X-ray emission spectra
indole and azaindoles
author_facet Delano P. Chong
author_sort Delano P. Chong
title Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles
title_short Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles
title_full Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles
title_fullStr Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles
title_full_unstemmed Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles
title_sort computational study of the electron spectra of vapor-phase indole and four azaindoles
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2021-03-01
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.
topic excitation spectra
photoelectron spectra
core electron binding energies
X-ray emission spectra
indole and azaindoles
url https://www.mdpi.com/1420-3049/26/7/1947
work_keys_str_mv AT delanopchong computationalstudyoftheelectronspectraofvaporphaseindoleandfourazaindoles
_version_ 1724178901456912384

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