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Structure, dynamics, and magnetic shieldings of permanganate ion in aqueous solution. A density functional study

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons58468

Bühl,  M.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Bühl, M. (2002). Structure, dynamics, and magnetic shieldings of permanganate ion in aqueous solution. A density functional study. Journal of Physical Chemistry A, 106(44), 10505-10509. doi:10.1021/jp026441h.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-9975-4
Abstract
Car-Parrinello molecular dynamics simulations have been performed for MnO4- in the-gas phase and in aqueous solution. Dynamic averaging at ca. 300 K affords only minor changes for the mean Mn-O bond length with respect to the optimized value r(e) = 1.622 Angstrom (BP86 value). Magnetic shieldings, evaluated at the GIAO-B3LYP level for snapshots along the trajectories, decrease upon going from the equilibrium values to the dynamic averages in water. For Mn-55 and O-17, the resulting sigma(300K) - sigma(e) values amount to -36 and +31 ppm, respectively. The structure of the solvation shell around permanganate ion in water is characterized by the mean number of hydrogen-bonded solvent molecules (approximately 4) and by the g(MnO) pair correlation function.