The Blue–Violet Color of Pentamethylbismuth: A Visible Spin‐Orbit Effect

Two‐component relativistic time‐dependent density functional theory calculations with spin‐orbit coupling predict yellow and orange–red absorption for BiPh(5) and BiMe(5), respectively, providing an excellent explanation for their respective violet and blue–violet colors. According to the calculatio...

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Detalles Bibliográficos
Autores principales: Conradie, Jeanet, Ghosh, Abhik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2016
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5288750/
https://www.ncbi.nlm.nih.gov/pubmed/28168144
http://dx.doi.org/10.1002/open.201600131
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author Conradie, Jeanet
Ghosh, Abhik
author_facet Conradie, Jeanet
Ghosh, Abhik
author_sort Conradie, Jeanet
collection PubMed
description Two‐component relativistic time‐dependent density functional theory calculations with spin‐orbit coupling predict yellow and orange–red absorption for BiPh(5) and BiMe(5), respectively, providing an excellent explanation for their respective violet and blue–violet colors. According to the calculations, the visible absorption is clearly attributable to a single transition from a ligand‐based HOMO to a low‐energy LUMO with a significant contribution from a relativistically stabilized Bi 6s orbital. Surprisingly, scalar releativistic calculations completely fail to reproduce the observed visible absorption and place it at the violet/near‐UV borderline instead.
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spelling pubmed-52887502017-02-06 The Blue–Violet Color of Pentamethylbismuth: A Visible Spin‐Orbit Effect Conradie, Jeanet Ghosh, Abhik ChemistryOpen Communications Two‐component relativistic time‐dependent density functional theory calculations with spin‐orbit coupling predict yellow and orange–red absorption for BiPh(5) and BiMe(5), respectively, providing an excellent explanation for their respective violet and blue–violet colors. According to the calculations, the visible absorption is clearly attributable to a single transition from a ligand‐based HOMO to a low‐energy LUMO with a significant contribution from a relativistically stabilized Bi 6s orbital. Surprisingly, scalar releativistic calculations completely fail to reproduce the observed visible absorption and place it at the violet/near‐UV borderline instead. John Wiley and Sons Inc. 2016-12-22 /pmc/articles/PMC5288750/ /pubmed/28168144 http://dx.doi.org/10.1002/open.201600131 Text en © 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial (http://creativecommons.org/licenses/by-nc/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
spellingShingle Communications
Conradie, Jeanet
Ghosh, Abhik
The Blue–Violet Color of Pentamethylbismuth: A Visible Spin‐Orbit Effect
title The Blue–Violet Color of Pentamethylbismuth: A Visible Spin‐Orbit Effect
title_full The Blue–Violet Color of Pentamethylbismuth: A Visible Spin‐Orbit Effect
title_fullStr The Blue–Violet Color of Pentamethylbismuth: A Visible Spin‐Orbit Effect
title_full_unstemmed The Blue–Violet Color of Pentamethylbismuth: A Visible Spin‐Orbit Effect
title_short The Blue–Violet Color of Pentamethylbismuth: A Visible Spin‐Orbit Effect
title_sort blue–violet color of pentamethylbismuth: a visible spin‐orbit effect
topic Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5288750/
https://www.ncbi.nlm.nih.gov/pubmed/28168144
http://dx.doi.org/10.1002/open.201600131
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