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Updated: Jul 14, 2026

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
Published on: November 12, 2016
Exchange coupling of transition-metal ions through hydrogen bonding: a theoretical investigation
Cédric Desplanches1, Eliseo Ruiz, Antonio Rodríguez-Fortea
1Departament de Química Inorgànica, and Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.
Abstract:
Density functional calculations for full structures of dimers of Cu(II) complexes linked via O-H...O hydrogen bonds provide exchange-coupling constants that are in excellent agreement with experimentally reported values. Magneto-structural correlations between the exchange-coupling constant and the O...O distance or the separation between the coordination planes of the two monomers are analyzed. The calculations support the orbital models usually employed in qualitative interpretations of magneto-structural correlations, showing excellent correlations between the calculated coupling constants and the square of the orbital gap or of the overlap between the two magnetic orbitals. The orbital gap responsible for the antiferromagnetic coupling is seen to result from direct through-space overlap between the oxygen atoms of the two monomers, whereas the hydrogen bonds play an essentially structural role by holding these oxygen atoms in close proximity.
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