Mononuclear Transition Metal Complexes of 7-Nitro-1,3,5-Triazaadamantane

This is the peer reviewed version of the following article: Wagner, G., Horton, P. N., & Coles, S. J. (2016). Mononuclear Transition Metal Complexes of 7-Nitro-1,3,5-Triazaadamantane. ChemistrySelect, 1(8), 1548-1555. DOI: 10.1002/slct.201600502, which has been published in final form at http://onlinelibrary.wiley.com/doi/10.1002/slct.201600502/abstract. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-ArchivingComplexes of the type [MCl2(7-nitro-1,3,5-triaza-adamantane)2] (M = Zn(II), Pd(II), Pt(II)) and [MCl2(H2O)2(7-nitro-1,3,5-triazaadamantane) 2] (M = Mn (II), Co(II), Ni(II)) have been prepared and their structures have been analysed by X-ray crystallography, elemental analysis, IR and solid state 13C and 15N NMR spectroscopy, supported by density functional theory/ gauge independent atomic orbital (DFT/GIAO) calculations. In each case, 7-nitro-1,3,5-triazaadamantane acts as a mono-dentate ligand and binds to one metal centre only, in spite of the presence of three equivalent amino nitrogens. In the Co(II) and Ni(II) complexes, a two-dimensional intermolecular hydrogen bonding network between the aqua- and the chloro ligands is established. The uncoordinated amines of the 7-nitro-1,3,5-triaza- adamantane are not involved in any H-bonding, as a result of the exceptionally low basicity of this compound