Electronic Structure of a Metal-Organic Copper Spin-1/2 Molecule: Bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II)

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• 作者：David Wisbey ; Danqin Feng ; Marshall T. Bremer ; Camelia N. Borca ; Anthony N. Caruso ; Carter M. Silvernail ; John Belot ; Elio Vescovo ; Laurent Ranno ; Peter A. Dowben
• 刊名：Journal of the American Chemical Society
• 出版年：2007
• 出版时间：May 16, 2007
• 年：2007
• 卷：129
• 期：19
• 页码：6249 - 6254
• 全文大小：268K
• 年卷期：v.129,no.19(May 16, 2007)
• ISSN：1520-5126

文摘

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 ± 0.04ages/entities/mgr.gif">_B/molecule, slightly smaller than the 1.215±0.02 ages/entities/mgr.gif">_B/molecule for the larger size copper spin-¹/₂ systemC₃₆H₄₈N₄O₄Cu·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 theC₂₄H₃₆N₂O₄Cu on Cu(111) and Co(111) and model calculations. Although this molecule is expected tohave 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.