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

Author(s): 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.

Share this       
izmir escort izmir escort bursa escort antalya escort izmir escort porno porno izle türk porno eskişehir escort bartın escort burdur escort izmir escort bursa escort porno indir izle istanbul escort istanbul escort bayan escort izmir