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Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
Published on: November 12, 2016
Toward an automated analysis of exchange pathways in spin-coupled systems
Torben Steenbock1, Carmen Herrmann1
1Institute of Inorganic and Applied Chemistry, Chemistry Department, University of Hamburg, Martin-Luther-King-Platz 6, Hamburg, 20146, Germany.
Abstract:
Understanding (super-)exchange coupling between local spins is an important task in theoretical chemistry and solid-state physics. We show that a Green's-function approach introduced earlier (Liechtenstein et al., J. Phys. F 1984, 14, L125; Steenbock et al., J. Chem. Theory Comput. 2015, 11, 5651) can be used for analyzing exchange coupling pathways in an automated fashion rather than by visual inspection of molecular orbitals. We demonstrate the capabilities of this approach by comparing it to previously published pathway analyses for hydroxy-bridged dinuclear copper complexes and an oxo-bridged dinuclear manganese complex, and employ it for discriminating between through-space and through-bond pathways in a naphthalene-bridged bisnickelocene complex. © 2017 Wiley Periodicals, Inc.
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