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Metal-based chirality and spin state change in 16-electron CpML2 systems: a computational study of CpW(NO)(PH3)

TitleMetal-based chirality and spin state change in 16-electron CpML2 systems: a computational study of CpW(NO)(PH3)
Publication TypeJournal Article
Year of Publication1998
AuthorsSmith, KM, Poli, R, Legzdins, P
JournalChemical Communications
Pagination1903-1904
Date PublishedSep
Type of ArticleArticle
ISBN Number1359-7345
Keywordsalkane, ALKYL, BOND ACTIVATION, C-H ACTIVATION, EFFECTIVE CORE POTENTIALS, INTERMEDIATE, IRIDIUM(III) COMPLEXES, METHANE, MOLECULAR CALCULATIONS, REACTIVITY
Abstract

Density functional theory calculations indicate that CpW(NO)(PH3) possesses a planar triplet ground state, a result with significant implications for the inversion of configuration of 16e, d(6) CpML2 species.

URL<Go to ISI>://000075737000060