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Structural studies of trans-N2S2 copper macrocycles

Trotter, K.D. and Reglinski, J. and Robertson, K. and Forgie, J.C. and Parkinson, J.A. and Kennedy, A.R. and Armstrong, D.R. and Sowden, R.J. and Spickett, C.M. (2009) Structural studies of trans-N2S2 copper macrocycles. Inorganica Chimica Acta, 362 (11). pp. 4065-4072. ISSN 0020-1693

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The X-ray crystal structures of two related trans-N2S2 copper macrocycles are reported. One was isolated with the copper in the divalent form and the other with copper in its univalent form affording a valuable insight into the changes of geometry and metrical parameters that occur during redox processes in macrocyclic copper complexes. A variable temperature NMR study of the copper(I) complex is reported, indicative of a chair-boat conformational change within the alkyl chain backbone of the macrocycle. It was possible to extract the relevant kinetic and thermodynamic parameters (ΔG‡, 57.8 kJ mol−1; ΔH‡, 52.1 kJ mol−1; ΔS‡, −19.2 J K−1 mol−1) for this process at 298 K. DFT molecular orbital calculations were used to confirm these observations and to calculate the energy difference (26.2 kJmol−1) between the copper(I) macrocycle in a planar and a distorted tetrahedral disposition.