摘要
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.
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.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2003年第8期891-895,共5页
Chinese Journal of Inorganic Chemistry
基金
湖北省教委资助项目(No.00A046)
