The Blue-Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect.
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ABSTRACT:
SUBMITTER: Conradie J
PROVIDER: S-EPMC5288750 | biostudies-literature | 2017 Feb
REPOSITORIES: biostudies-literature
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The Blue-Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect.
Conradie Jeanet J Ghosh Abhik A
ChemistryOpen 20161222 1
Two-component relativistic time-dependent density functional theory calculations with spin-orbit coupling predict yellow and orange-red absorption for BiPh<sub>5</sub> and BiMe<sub>5</sub>, 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 stabil ...[more]
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