Abstrakt

Interaction energy, charge transfer and energy lowering in metal-ligand interaction

P.P.Singh, Shachi Mittal, Upasana Sharma

Calculations of interaction energy (Eint), charge transfer (ÄN) and lowering of energy (E) 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 (E) showed that the complex formation capability is in the sequence chloride>bromide>iodide.