Correlation of structure and emission in solid state copper(I) complexes; [Cu4I4(CH3CN)2(L)2], L = aniline derivative |
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| Authors: | Guozhi Hu Gilbert J Mains Elizabeth M Holt |
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| Institution: | Department of Chemistry, Oklahoma State University, Stillwater, OK 74078, USA |
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| Abstract: | Four complexes of the type Cu4I4(CH3CN)2(L)2], L = aniline derivative: Cu4I4(CH3CN)2(2,6-dimethylaniline)2 (I), triclinic, 
, a = 12.449(3), B = 14.108(6), C = 10.606(4) Å,  = 73.46(3), β = 95.00(2), γ = 73.42(3)°, V = 1682.3(10) Å3; Cu4I4(CH3CN)2(o-ethylaniline)2 (II), triclinic, , V = 1734.0(8) Å3; Cu4I4(CH3CN)2(6-ethyl-o-toluidine)2 (III), orthorhombic, Pnam, a = 14.976(6), b = 21.187(6), C = 12.545(2) Å, V = 3980.7(2) Å3; Cu4I4(CH3CN)2(p-anisidine)2 (IV), monoclinic, A2/a, A = 20.032(10), B = 7.863(1), C = 18.715(9) Å, β = 101.56(4)°, V = 2888.0(2) Å3; were examined by single crystal X-ray diffraction. Complexes I and II have no internal symmetry elements, III has an internal mirror and IV has a two-fold axis. Ab initio calculations based on the atomic positional parameters of complexes containing the three types of symmetry elements reveal HOMO orbitals to be dominated by the p orbitals of the iodine atoms whereas the LUMO orbitals contain major contributions from copper based p orbitals. |
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| Keywords: | Crystal structures Emission Copper complexes Aniline complexes Iodide complexes Acetonitrile complexes Tetranuclear complexes |
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