Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds

[Image: see text] The UPS spectra of six hydrocarbon cage compounds have been investigated by a Green-function approach in conjunction with a full harmonic treatment of vibrational modulation effects. The remarkable agreement with experimental results points out the reliability of the proposed compu...

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Autores principales: Paoloni, Lorenzo, Fusè, Marco, Baiardi, Alberto, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009518/
https://www.ncbi.nlm.nih.gov/pubmed/32667793
http://dx.doi.org/10.1021/acs.jctc.0c00645
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author Paoloni, Lorenzo
Fusè, Marco
Baiardi, Alberto
Barone, Vincenzo
author_facet Paoloni, Lorenzo
Fusè, Marco
Baiardi, Alberto
Barone, Vincenzo
author_sort Paoloni, Lorenzo
collection PubMed
description [Image: see text] The UPS spectra of six hydrocarbon cage compounds have been investigated by a Green-function approach in conjunction with a full harmonic treatment of vibrational modulation effects. The remarkable agreement with experimental results points out the reliability of the proposed computational approach and the strong interplay of stereoelectronic and vibrational effects in tuning the overall spectra.
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spelling pubmed-80095182021-03-31 Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds Paoloni, Lorenzo Fusè, Marco Baiardi, Alberto Barone, Vincenzo J Chem Theory Comput [Image: see text] The UPS spectra of six hydrocarbon cage compounds have been investigated by a Green-function approach in conjunction with a full harmonic treatment of vibrational modulation effects. The remarkable agreement with experimental results points out the reliability of the proposed computational approach and the strong interplay of stereoelectronic and vibrational effects in tuning the overall spectra. American Chemical Society 2020-07-15 2020-08-11 /pmc/articles/PMC8009518/ /pubmed/32667793 http://dx.doi.org/10.1021/acs.jctc.0c00645 Text en Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Paoloni, Lorenzo
Fusè, Marco
Baiardi, Alberto
Barone, Vincenzo
Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds
title Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds
title_full Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds
title_fullStr Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds
title_full_unstemmed Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds
title_short Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds
title_sort interplay of stereoelectronic and vibrational modulation effects in tuning the ups spectra of unsaturated hydrocarbon cage compounds
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009518/
https://www.ncbi.nlm.nih.gov/pubmed/32667793
http://dx.doi.org/10.1021/acs.jctc.0c00645
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