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Open AccessArticle

Steric Effects of Alkyl Substituents at N-Donor Bidentate Amines Direct the Nuclearity, Bonding and Bridging Modes in Isothiocyanato-Copper(II) Coordination Compounds

1
Institut für Physikalische and Theoretische Chemie, Technische Universität Graz, A-8010 Graz, Austria
2
Institut für Anorganische Chemie, Technische Universität Graz, Stremayrgasse 9/V, A-8010 Graz, Austria
3
Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569, USA
4
Department of Chemistry, University of Louisiana at Lafayette, P.O. Box 43700, Lafayette, LA 70504, USA
*
Authors to whom correspondence should be addressed.
Crystals 2019, 9(1), 38; https://doi.org/10.3390/cryst9010038
Received: 1 December 2018 / Revised: 4 January 2019 / Accepted: 10 January 2019 / Published: 13 January 2019
(This article belongs to the Section Crystalline Materials)
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. View Full-Text
Keywords: coordination compounds; coordination polymers; copper; isothiocyanate; crystal structure; DFT calculations coordination compounds; coordination polymers; copper; isothiocyanate; crystal structure; DFT calculations
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Mautner, F.A.; Fischer, R.C.; Torvisco, A.; Henary, M.M.; Milner, A.; DeVillier, H.; Karsili, T.N.V.; Louka, F.R.; Massoud, S.S. Steric Effects of Alkyl Substituents at N-Donor Bidentate Amines Direct the Nuclearity, Bonding and Bridging Modes in Isothiocyanato-Copper(II) Coordination Compounds. Crystals 2019, 9, 38.

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