7,8,15,16-dibenzo-5,13-diaza-1,9-dithia-cyclotetradeca-5,13-diene copper(I) tetrafluoroborate | 1190197-36-4

• 英文名称: 7,8,15,16-dibenzo-5,13-diaza-1,9-dithia-cyclotetradeca-5,13-diene copper(I) tetrafluoroborate
• 英文别名: [Cu(I) trans-(N-pr-S)2][BF4]
• CAS: 1190197-36-4
• 化学式: BF₄*C₂₀H₂₂CuN₂S₂
• 分子量: 504.891
• InChiKey: QVSZQAVZUMMBIZ-VIDIEQDGSA-N

反应信息

• 作为产物：
  描述：

  7,8,17,18-tetrahydro-6H,16H-dibenzo{g,o}{1,9,5,13}dithiadiazacyclohexadecine 、 tetrakis(acetonitrile)copper(I) tetrafluoroborate 以 甲醇 为溶剂， 生成 7,8,15,16-dibenzo-5,13-diaza-1,9-dithia-cyclotetradeca-5,13-diene copper(I) tetrafluoroborate
  参考文献：
  名称：

  Structural studies of trans-N2S2 copper macrocycles

  摘要：

  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 (Delta G(double dagger), 57.8 kJ mol (1); Delta H-double dagger, 52.1 kJ mol(-1); Delta S-double dagger, -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. (C) 2009 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2009.05.060