Structural studies of trans-N2S2 copper macrocycles

K.D. Trotter, J. Reglinski, K. Robertson, J.C. Forgie, J.A. Parkinson, A.R. Kennedy, D.R. Armstrong, R.J. Sowden, C.M. Spickett

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7 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)4065-4072
Number of pages7
JournalInorganica Chimica Acta
Issue number11
Publication statusPublished - 15 Aug 2009


  • copper
  • macrocyclic complex
  • electrochemistry
  • dynamic behaviour

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