Computational Studies at DFT Level to Determine Active Sites of [(p-tolyl)3PCHC(O)C6H4Br.HgI2·DMSO] Complex

The bridge-splitting reaction of binuclear [(p-tolyl)3PCHC(O)C6H4Br·HgI2]2 complex by DMSO yields the mononuclear complex [(p-tolyl)3PCHC(O)C6H4Br.HgI 2·DMSO] (K1). This bridge-splitting reaction can be also a method for the synthesis of mononuclear complexes. The solid state structure of (K1) was established by X-ray crystallography analysis. Computational studies at DFT (B3LYP/6-31G*) level of theory were used to appoint K1 reactive sites toward interaction with electrophile and nucleophile groups.

Keywords:

bridge-splitting reaction , appoint reactive sites , DFT level of theory