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

Rinaldo Poli (1) , Kevin Smith (1) , Peter Legzdins (2)

1 LSEO - Laboratoire de Synthèse et Electrosynthèse Organométalliques
2 UBC Chemistry - Department of Chemistry [Vancouver]

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, d6 CpML2 species.

Domaines: Chimie de coordination; Chimie théorique et/ou physique

Rinaldo Poli, Kevin Smith, Peter Legzdins. Metal-based chirality and spin state change in 16-electron CpML2 systems: a computational study of CpW(NO)(PH3). Chemical Communications, 1998, 17, pp.1903-1904. ⟨10.1039/A805176C⟩. ⟨hal-03312479⟩