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

Abstract

The metal-organic molecule bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II) (Cu(CNdpm){sub 2}) (C{sub 24}H{sub 36}N{sub 2}O{sub 4}Cu, Cu(II)) is a copper spin-1/2 system with a magnetic moment of 1.05 {+-} 0.04 {mu}{sub B}/molecule, slightly smaller than the 1.215 {+-} 0.02 {mu}{sub B}/molecule for the larger size copper spin-1/2 system C{sub 36}H{sub 48}N{sub 4}O{sub 4}Cu-C{sub 4}H{sub 8}O (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 C{sub 24}H{sub 36}N{sub 2}O{sub 4}Cu 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.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL) National Synchrotron Light Source
Sponsoring Org.:
Doe - Office Of Science
OSTI Identifier:
929887
Report Number(s):
BNL-80466-2008-JA
Journal ID: ISSN 0002-7863; JACSAT; TRN: US200822%%927
DOE Contract Number:  
DE-AC02-98CH10886
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of the American Chemical Society; Journal Volume: 129
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COPPER COMPOUNDS; ORGANOMETALLIC COMPOUNDS; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; THIN FILMS; national synchrotron light source

Citation Formats

Wisbey,D., Feng, D., Bremer, M., Borca, C., Caruso, A., Silvernail, C., Belot, J., Vescovo, E., Ranno, L., and Dowben, P. Electronic Structure of a Metal-Organic Copper Spin-1/2 Molecule: Bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(ll). United States: N. p., 2007. Web. doi:10.1021/ja069236e.
Wisbey,D., Feng, D., Bremer, M., Borca, C., Caruso, A., Silvernail, C., Belot, J., Vescovo, E., Ranno, L., & Dowben, P. Electronic Structure of a Metal-Organic Copper Spin-1/2 Molecule: Bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(ll). United States. doi:10.1021/ja069236e.
Wisbey,D., Feng, D., Bremer, M., Borca, C., Caruso, A., Silvernail, C., Belot, J., Vescovo, E., Ranno, L., and Dowben, P. Mon . "Electronic Structure of a Metal-Organic Copper Spin-1/2 Molecule: Bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(ll)". United States. doi:10.1021/ja069236e.
@article{osti_929887,
title = {Electronic Structure of a Metal-Organic Copper Spin-1/2 Molecule: Bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(ll)},
author = {Wisbey,D. and Feng, D. and Bremer, M. and Borca, C. and Caruso, A. and Silvernail, C. and Belot, J. and Vescovo, E. and Ranno, L. and Dowben, P.},
abstractNote = {The metal-organic molecule bis(4-cyano-2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II) (Cu(CNdpm){sub 2}) (C{sub 24}H{sub 36}N{sub 2}O{sub 4}Cu, Cu(II)) is a copper spin-1/2 system with a magnetic moment of 1.05 {+-} 0.04 {mu}{sub B}/molecule, slightly smaller than the 1.215 {+-} 0.02 {mu}{sub B}/molecule for the larger size copper spin-1/2 system C{sub 36}H{sub 48}N{sub 4}O{sub 4}Cu-C{sub 4}H{sub 8}O (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 C{sub 24}H{sub 36}N{sub 2}O{sub 4}Cu 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.},
doi = {10.1021/ja069236e},
journal = {Journal of the American Chemical Society},
number = ,
volume = 129,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}