Comparison of the Structure and Stability of New alpha-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental

Citation:
Rosa, V., C. I. M. Santos, R. Welter, G. Aullon, C. Lodeiro, and T. Aviles. "Comparison of the Structure and Stability of New alpha-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental." Inorg Chem. 49 (2010): 8699-8708. copy at https://docentes.fct.unl.pt/p387/publications/comparison-structure-and-stability-new-alpha-diimine-complexes-copperi-and-silveri

Abstract:

New compounds of the general formulas [M(Ar-BIAN)(2)]BF(4) and [M(Ar-BIAN)(NCMe)(2)]BF(4), where M=Cu(1) or Ag(1) and Ar-BIAN = bis(aryl)acenaphthenequinonediimine, were synthesized by the direct reaction of [Cu(NCMe)(4)]BF(4) or [Ag(NCMe)(4)]BF(4) with the corresponding Ar-BIAN ligand in dried CH(2)Cl(2). The synthesized compounds are [M(o, d, p-Me(3)C(6)H(2)-BIAN)(2)]BF(4) where M = Cu(1) (1) and Ag(1) (2), [M(o,d-iPr(2)C(6)H(3)-BIAN)(NCMe)(2)]BF(4) where M = Cu(1) (3) and Ag(1) (4), and [Ag(o,d-iPr(2)C(6)H(3)-BIAN)(2)]BF(4) (5). The crystal structures of compounds 1-3 and 5 were solved by singlecrystal X-ray diffraction. In all cases copper(I) or silver(I) are in a distorted tetrahedron that is constructed from the four nitrogen atoms of the two a-diimine ligands or, in 3, from one a-diimine ligand and two acetonitrile molecules. All compounds were characterized by elemental analyses, matrix-assisted laser desorption ionization time-of-flight mass spectrometry, and IR, UV-vis, and (1)H NMR spectroscopy. The analysis of the molecular geometry and the energetic changes for the formation reactions of the complexes, in a CH(2)Cl(2) solution, were evaluated by density functional theory calculations and compared with the experimental results.

Notes:

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