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Asymmetric μ2-1,1-azido bridged copper(II) complex: Synthesis, X-ray structure, magnetic study and DFT calculations

  • Zbiri, Mohamed Chemistry Department, University of Fribourg, Switzerland
  • Saha, Sandip Department of Chemistry, Jadavpur University, Kolkata, West Bengal, India
  • Adhikary, Chandan Department of Chemistry, Jadavpur University, Kolkata, West Bengal, India
  • Chaudhuri, Siddhartha SAIF, Bose Institute, Kolkata, West Bengal, India
  • Daul, Claude Chemistry Department, University of Fribourg, Switzerland
  • Koner, Subratanath Department of Chemistry, Jadavpur University, Kolkata, West Bengal, India
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    01.03.2006
Published in:
  • Inorganica Chimica Acta. - 2006, vol. 359, p. 1193
Copper(II)-azido complex
Dimer
DFT
Magnetic properties
X-ray crystal structure
English A new rare variety asymmetric μ2-1,1-azido bridged copper(II) complex has been synthesized and characterized structurally and magnetically. The complex [Cu2L2(μ2-1,1-N3)2] · H2O · CH3OH (L = 1-(N-ortho-hydroxyacetophenimine)-2-aminoethane) (1), crystallizes in monoclinic space group, P21/n, with a = 9.469(4) Angstrom capital A, ring, b = 12.526(8) Angstrom capital A, ring, c = 12.899(10) Angstrom capital A, ring, β = 105.79(6)°, V = 1472.2(16) Angstrom capital A, ring3. X-ray study reveals that he Cu–N(azide)–Cu angles in this complex is 90.4°. This is unusually low in comparison to that of the same angle in other end-on azido-bridged binuclear complexes. Though a strong ferromagnetic interaction between the metal centers is expected in the complex, the coupling has actually been found to be antiferromagnetic (J = −4.2 cm−1), instead. To rationalize this paradoxical magnetic behavior, DFT calculation of this and other four complexes with very similar structure have been performed within broken symmetry framework. The calculated magnetic coupling constants (J) are in excellent agreement, both in sign and in the magnitude of the exchange interaction, with the experimental data, and the spin density map is correctly reproduced.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300114
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