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Shaohui Zheng and Jochen Autschbach Modeling of Heavy-Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of Hg[BOND]C Coupling Constants Chemistry - A European Journal 17

Version of Record online: 12 NOV 2010 | DOI: 10.1002/chem.201001343

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Dunking the doughnut: Ab initio molecular dynamics and relativistic density functional NMR methods were combined to calculate the one-bond Hg[BOND]C NMR J coupling constants of [Hg(CN)2] and [CH3HgCl] in solution. The degree of delocalization of the Hg 5dσ nonbonding orbital and the Hg[BOND]C bonding orbital between the two coupled atoms, the nature of the trans Hg[BOND]C/Cl bonding orbital, and the s character of these orbitals exhibit trends upon solvation of the complexes that, when combined, lead to a strong increase of J(Hg[BOND]C).

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