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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8037839/ https://www.ncbi.nlm.nih.gov/pubmed/33808397 http://dx.doi.org/10.3390/molecules26071947 |
| _version_ | 1783677237301608448 |
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| author | Chong, Delano P. |
| author_facet | Chong, Delano P. |
| author_sort | Chong, Delano P. |
| collection | PubMed |
| 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. |
| format | Online Article Text |
| id | pubmed-8037839 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2021 |
| publisher | MDPI |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-80378392021-04-12 Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles Chong, Delano P. Molecules Article 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. MDPI 2021-03-30 /pmc/articles/PMC8037839/ /pubmed/33808397 http://dx.doi.org/10.3390/molecules26071947 Text en © 2021 by the author. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
| spellingShingle | Article Chong, Delano P. Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles |
| title | 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_short | 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 |
| topic | Article |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8037839/ https://www.ncbi.nlm.nih.gov/pubmed/33808397 http://dx.doi.org/10.3390/molecules26071947 |
| work_keys_str_mv | AT chongdelanop computationalstudyoftheelectronspectraofvaporphaseindoleandfourazaindoles |