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

Permanent link
https://hdl.handle.net/10037/11240
DOI
https://doi.org/10.1002/ope n.201600131
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Date
2016-12-22
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Author
Conradie, Jeanet; Ghosh, Abhik
Abstract
Two-component relativistic time-dependent density functional theory calculations with spin-orbit coupling predict yellow and orange–red absorption for BiPh5 and BiMe5, 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.
Description
Source at http://dx.doi.org/10.1002/open.201600131
Publisher
Wiley Open Access
Citation
Conradie J, Ghosh A. The Blue–Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect. ChemistryOpen. 2017;6:15-17
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