A theoretical study on intramolecular weak interaction of organomercury compounds

Abstract Twelve organomercury compounds have been studied by means of molecular mechanics MMX force field, semi-empirical PM3 method and ab initio calculations. The distance of Hg and Cl (non-bonded with Hg) in molecules cis -ClHgCHCHCl and o -ClC 6 H 4 HgCl is shorter than the sum of van der Waals radii of Hg and Cl, indicating that there is a weak intramolecular interaction between them.