Theoretical Study on Structures of Inorganic and Organic Mercury Compounds

Abstract

Elemental mercury and inorganic/organic mercury-containing compounds cause toxic effects in a number of systems and organs, depending on the chemical form of 2mercury. the methylation of Hg(II) by Methylcobalamin is particular of interest since it may represent one pathway, by which highly toxic methylmercury derivatives are formed in the environment. However, the mechanism for the observed reduction of inorganic mercury(II) in solution remains still unknown. We have examined the structures of inorganic and organic mercury with the B3LYP density functional method, and found that linear coordination of mercury is favored. Frontier molecular orbitals of (CH3)2Hg, (CH3)HgCl and HgCl2 for various C-Hg-C, C-Hg-Cl and Cl-Hg-Cl angles are investigated. The methylation mechanism of inorganic mercury by methylcobalamin is currently in progress.