Open AccessElectronic Structure of a Metal−Organic Copper Spin-1/2 Molecule: Bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II)
Author(s) -
David Wisbey,
Danqin Feng,
M. T. Bremer,
Camelia N. Borca,
Anthony N. Caruso,
C.M. Silvernail,
J.A. Belot,
E. Vescovo,
L. Ranno,
P. A. Dowben
Publication year - 2007
Publication title -
journal of the american chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 7.115
H-Index - 612
eISSN - 1520-5126
pISSN - 0002-7863
DOI - 10.1021/ja069236e
Subject(s) - chemistry , copper , molecule , metal , crystallography , molecular orbital , magnetic moment , spin (aerodynamics) , electronic structure , inorganic chemistry , computational chemistry , condensed matter physics , organic chemistry , physics , aerospace engineering , engineering
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 muB/molecule, slightly smaller than the 1.215+/-0.02 muB/molecule for the larger size copper spin-1/2 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.
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