The full optimized molecular geometries of 2,4 dihydroxybenzaldehyde thiocarbohydrazone(H2L) and its comp lexes ML(M=Cu?, Zn? and Ni?) were calculated at HF/3 21G, HF/6 31G(d) and B3LYP/6 31G level with Gaussian 98W p...The full optimized molecular geometries of 2,4 dihydroxybenzaldehyde thiocarbohydrazone(H2L) and its comp lexes ML(M=Cu?, Zn? and Ni?) were calculated at HF/3 21G, HF/6 31G(d) and B3LYP/6 31G level with Gaussian 98W program. The geometries of the full optimized for them are all Cs symmetry. Thetheoretical analyses of some of their properties such as bond energy,coordination and biological activity were also made. The biological activity effect is CuL>ZnL >NiL >H2L, which agrees well with the experimental result.展开更多
文摘The full optimized molecular geometries of 2,4 dihydroxybenzaldehyde thiocarbohydrazone(H2L) and its comp lexes ML(M=Cu?, Zn? and Ni?) were calculated at HF/3 21G, HF/6 31G(d) and B3LYP/6 31G level with Gaussian 98W program. The geometries of the full optimized for them are all Cs symmetry. Thetheoretical analyses of some of their properties such as bond energy,coordination and biological activity were also made. The biological activity effect is CuL>ZnL >NiL >H2L, which agrees well with the experimental result.
