Interaction energy, charge transfer and energy lowering in metal-ligand interactionAuthor(s): P.P.Singh, Shachi Mittal, Upasana Sharma
Calculations of interaction energy (Eint), charge transfer (ÄN) and lowering of energy (ïE) between acceptor metal halides (chloride, bromide and iodide) of tin, zinc, mercury, cadmium and donor organic bases (8-nitroquinoline> quinolinic acid> isoquinoline>quinoline>2-aminoquinoline>8-quinoline sulphonicacid> 2-phenylquinoline>5-nitroquinoline) have been done byDFTB88PW91 method using CAChe software. The results indicate that acceptor strength is in the order SnCl4>HgCl2>SnBr4>HgBr2>SnI4>CdCl2>HgI2>ZnCl2> CdBr2>ZnBr2>CdI2>ZnI2 and the base strength is in the order 8- nitroquinoline> quinolinic acid>isoquinoline>quinoline>2-aminoquinoline>8- quinolinesulphonic acid>2-phenylquinoline>5-nitroquinoline inmost of the cases. The results obtained by interaction energy, charge transfer and lowering of energy give almost the same result. The values of energy transfer (ïEï) showed that the complex formation capability is in the sequence chloride>bromide>iodide.