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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 3(18), p. 1537-1550

DOI: 10.1039/c5cp04826e

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Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg,13C and17O)

Journal article published in 2016 by Edison Flórez, Alejandro F. Maldonado, Gustavo A. Aucar ORCID, Jorge David, Albeiro Restrepo
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH3Hg+) and up to three water molecules.