Abstract

Study of interaction between metal halides and sulphur donors by DFT B88-LYP based calculations

Author(s): P.P.Singh, Prabhat Kumar, Ashutosh Kumar Srivastava

Interaction energy (Eint), charge transfer (N) and lowering of energy (E) for 72 interactions between 12 metal halides (A) and 6 sulphur donors (B) have been evaluated with the help of Cache software using DFT B88-LYP method. The halides are chloride, bromide and iodide of tin, zinc, cadmium and mercury. The results indicate that acceptor strength is in the order SnI4 > SnBr4 >CdCl2>CdI2> SnCl4> ZnCl2>HgCl2>CdBr2>HgI2>ZnI2>HgBr2 > ZnBr2. The acceptor strength of tin halides are in the order iodide > bromide > chloride and halides of zinc, cadmium and mercury are in the order chloride > iodide > bromide. The chemical potential A also supports the above order. Azepane-2-thione (C6H11NS) is the strongest base and thioformamide (HCSNH2) is the weakest base against all the acceptors. The observation also indicates that best interaction is shown when global softness values of acid and base are equal.