TY - JOUR
T1 - Solid-state spectroscopic and structural investigation of cis-(CH 3)2Au(O,O′-acac)
AU - Hisamoto, Miyako
AU - Chattopadhyay, Swarup
AU - Eckert, Juergen
AU - Wu, Guang
AU - Scott, Susannah L.
N1 - Funding Information:
Acknowledgements This work was funded by the U.S. Department of Energy, Basic Energy Sciences, Catalysis Science Grant No. DE-FG02-03ER15467. The authors thank George Athens for assistance in recording the solid-state NMR spectrum. This work also made use of MRL Central Facilities supported by the MRSEC Program of the National Science Foundation, under award No. DMR05-20415.
PY - 2009/3
Y1 - 2009/3
N2 - The structure of cis-(CH3)2Au(O,O′-acac) was investigated by single-crystal X-ray diffraction. It crystallizes in the orthorhombic space group Cmca with unit cell dimensions a = 6.7831(13) Å, b = 15.080(3) Å, c = 18.073(3) Å and α = β = γ = 90°. The molecule is planar but lacks a C2 axis in the solid-state, with two Au-C bond lengths that differ by 0.078(21) Å due to crystal packing effects. The inequivalence of the crystallographic carbon positions is evident in the solid-state 13C CP-MAS NMR spectrum, which was recorded at low temperature due to the thermal sensitivity of the compound during magic-angle spinning. Head-to-tail stacking, which creates short intermolecular paths, was reproduced computationally in a dimer model.
AB - The structure of cis-(CH3)2Au(O,O′-acac) was investigated by single-crystal X-ray diffraction. It crystallizes in the orthorhombic space group Cmca with unit cell dimensions a = 6.7831(13) Å, b = 15.080(3) Å, c = 18.073(3) Å and α = β = γ = 90°. The molecule is planar but lacks a C2 axis in the solid-state, with two Au-C bond lengths that differ by 0.078(21) Å due to crystal packing effects. The inequivalence of the crystallographic carbon positions is evident in the solid-state 13C CP-MAS NMR spectrum, which was recorded at low temperature due to the thermal sensitivity of the compound during magic-angle spinning. Head-to-tail stacking, which creates short intermolecular paths, was reproduced computationally in a dimer model.
KW - Acetylacetonate
KW - Crystal structure
KW - Density functional theory
KW - Gold(III)
KW - Pi-stacking
KW - Solid-state NMR
UR - http://www.scopus.com/inward/record.url?scp=58849131027&partnerID=8YFLogxK
U2 - 10.1007/s10870-008-9449-0
DO - 10.1007/s10870-008-9449-0
M3 - Article
AN - SCOPUS:58849131027
SN - 1074-1542
VL - 39
SP - 173
EP - 177
JO - Journal of Chemical Crystallography
JF - Journal of Chemical Crystallography
IS - 3
ER -