Electronic Structure of a Metal-Organic Copper Spin-½ Molecule: Bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II)

Authors

• David Wisbey, University of Nebraska-Lincoln
• Danqin Feng, University of Nebraska-Lincoln
• Marshall T. Bremer
• Camelia N. Borca
• Anthony N. CarusoFollow
• Carter M. Silvernail
• John Belot
• Elio Vescovo, Brookhaven National LaboratoryFollow
• Laurent Ranno
• Peter A. Dowben, University of Nebraska-LincolnFollow

Document Type

Article

Date of this Version

2007

Comments

Published in J. AM. CHEM. SOC. 2007, 129, 6249-6254.

Abstract

The metal-organic molecule bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II) (Cu- (CNdpm)₂) (C₂₄H₃₆N₂O₄Cu, Cu(II)) is a copper spin-1/2 system with a magnetic moment of 1.05 ± 0.04 μ_B/molecule, slightly smaller than the 1.215±0.02 μ_B/molecule for the larger size copper spin-½ system C₃₆H₄₈N₄O₄Cu∙C₄H₈O (bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II) 4,4’-bipyridylethene- THF). There is generally good agreement between photoemission from vapor-deposited thin films of the C₂₄H₃₆N₂O₄Cu on Cu(111) and Co(111) and model calculations. Although this molecule is expected to have a gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, the molecule remains surprisingly well screened in the photoemission final state.