Theoretical Study on the Ligand Exchange Reactions of Hypervalent Antimony and Tellurium Compounds

Abstract

The ligand exchange reactions (LERs) of hypervalent compounds of antimony (R5Sb: R = Me, Ph) and tellurium (R4Te: R = Me, Ph) were analyzed via dispersion corrected density functional theory (DFT) and coupled cluster calculations. The dispersion force plays a key role in forming reactant/product complexes. For the phenyl ligand compounds, the pathway of the LER was predicted as being stepwise, while that for the methyl ligand compounds was predicted to be concerted. From the natural localized molecular orbital analysis for the reaction of Me4Te, it was found that the lone pair electrons of tellurium do not participate in LER. The LER of antimony compounds was elucidated to proceed along the mechanism similar to that of Me4Te. LER of a mixture of Me4Te and Me5Sb was shown to proceed more easily than that of each component.