Determination of the solution structures of melamine-based bis- and tris-macrocyclic ligand copper(II) complexes

Inorganic Chemistry
Peter CombaGopalan Rajaraman

Abstract

A combination of molecular mechanics (MM), electron paramagnetic resonance spectroscopy (EPR), and spectra simulation (MM-EPR) has been used to determine the solution structures of di- and trinuclear copper(II) complexes of melamine-based oligomacrocyclic ligands. The spin Hamiltonian parameters of the mononuclear, melamine-appended macrocyclic ligand copper(II) complex have been determined by EPR spectroscopy and were also studied with DFT methods. These spin Hamiltonian parameters, together with the structural parameters obtained from models optimized with MM, have been used for the simulation of the EPR spectra of the di- and trinuclear complexes. For the dinuclear complex, the syn isomer is preferred over the anti, for which an X-ray structure exists; for the trinuclear complex, the syn,syn isomer is preferred over the syn,anti form. Additional support for these assignments comes from DFT calculations, and this demonstrates that the MM-DFT-EPR method is a reliable approach for the determination of solution structures and for the analysis of spin Hamiltonian parameters of dipolar, coupled transition metal complexes (g and A tensors and J values).

References

Oct 24, 2001·Inorganic Chemistry·Paul V. Bernhardt, Elizabeth J. Hayes
Oct 24, 2001·Inorganic Chemistry·Paul V. Bernhardt
Mar 29, 2002·Chemistry : a European Journal·Paul V BernhardtLutz Lötzbeyer
Feb 18, 2003·Inorganic Chemistry·Paul V Bernhardt, Elizabeth J Hayes
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Oct 14, 2005·Journal of the American Chemical Society·Serena DeBeer GeorgeEdward I Solomon

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Citations

Sep 8, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Feng LiVítor Félix
Sep 12, 2007·Dalton Transactions : an International Journal of Inorganic Chemistry·Sílvia CarvalhoVítor Félix
Aug 23, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Csilla KállayImre Sóvágó
Nov 10, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Peter CombaMichael Westphal
Dec 12, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Peter CombaMichael Westphal

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