Abstract
A series of Cu(II)-isothiocyanato coordination compounds derived from sterically hindered N-donor diamines were synthesized and characterized: catena-[Cu(Me3en)(μ-NCS)(NCS)] (1), catena-[Cu(NEt2Meen)(μ-NCS)(NCS)] (2), catena-[Cu(N,N,2,2-Me4pn)(μ-NCS)(NCS)] (3), the dimeric: [Cu2(N,N′-isp2en)2(µ-NCS)2(NCS)2] (4) and the monomeric compound [Cu(N,N′-t-Bu2en)(NCS)2] (5), where Me3en = N,N,N′-trimethylethylenediamine, NEt2Meen = N,N-diethyl-N′-methylethylenediamine, N,N,2,2-Me4pn = N,N,2,2-tetramethylpropylenediamine, N,N′-isp2en = N,N′-diisopropylethylenediamine and N,N′-t-Bu2en = N,N′-di(tert-butyl)ethylenediamine. The coordination compounds were characterized by elemental microanalyses, IR, and UV–Vis spectroscopy as well as single crystal X-ray crystallography. Density Functional Theory (DFT) was used to evaluate the role of steric effects in compounds 4 and 5 and how this may affect the adaption of a specific geometry, NCS-bonding mode, and the dimensionality of the resulting coordination compound.
Highlights
Pseudohalides are a class of compounds that are able to simultaneously bind two or more metal ions leading to the formation of di- or poly-nuclear coordination compounds of different nuclearity and clusters, and coordination polymers (CPs) of different dimensionality (1D, 2D, 3D) and topology [1,2,3,4,5,6,7,8,9,10]
Five different Cu(II)-isothiocyanate coordination compounds were constructed from N-donors bidentate amine ligands including the polymeric 1D-chains catena-[Cu(Me3 en)(μ-NCS)(NCS)]
The extent of nuclearity and the isothiocyanate bonding mode (N–NCS vs. μN,S -NCS-bridging) depend entirely on the steric hindrance imposed by the N-alky groups introduced into the N-donors amines
Summary
Pseudohalides are a class of compounds that are able to simultaneously bind two or more metal ions leading to the formation of di- or poly-nuclear coordination compounds of different nuclearity and clusters, and coordination polymers (CPs) of different dimensionality (1D, 2D, 3D) and topology [1,2,3,4,5,6,7,8,9,10]. Steric effects caused by the coordinating blocking ligands in coordination compounds have been reported to produce a dramatic effect on the structural and magnetic behavior of pseudohalide coordination compounds [1,2,3,4,5,6,7,8,9,10,11,13,14,15,16] and in the biological catalytic reactions of the P–O bond cleavage in DNA and phosphodiester hydrolysis [17,18,19,20]. In compounds where the coordinated the coordinated isothiocyanate ion is acting as a terminal ligand, according to. Structures of the ligands used in this study together with other related compounds
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