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Abstract
Abstract The IR and Raman spectra of a series of complexes of the type HgX 2 (2MP), where X = Cl, Br or I and 2MP = 2-mercaptopyrimidine, have been obtained in the solid state. The spectra show that all three species possess a trans dimeric halogen-bridged structure of C 2 h molecular symmetry and that the organic ligand is bonded to mercury by its exocyclic sulfur atom. The above conclusion is also supported by an SCF—MO—MNDO calculation on the HgI 2 (2MP) dimer, which shows that the trans structure is ca 100 kcal/mol more stable than any other intermediate possible structure.
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