| 2, 4-二羟基苯甲醛缩硫脲及其配合物构象及生理活性的理论研究 |
| Theoretical Study on Conformation and Biological Activity of 2, 4-Dihydroxybenzaldehyde Thiocarbohydrazone and its Complexes with Cu (Ⅱ), Zn (Ⅱ) and Ni (Ⅱ) |
|
| 摘要: 缩氨基硫脲类衍生物及其金属配合物是20世纪70年代初期人们认为具有潜在生物活性的化合物,具有抗菌、抗病毒及抗癌等生物活性. |
| 关键词: 2,4-二羟基苯甲醛缩硫脲 配合物 构象 生理活性 从头算 |
| 基金项目: 湖北省教委资助项目(No.00A046) |
| Abstract: The full optimized molecular geometries of 2,4-dihydroxybenzaldehyde thiocarbohydrazone(H2L) and its comp lexes ML(M=Cu(Ⅱ), Zn(Ⅱ) and Ni(Ⅱ)) were calculated at HF/321G, HF/631G(d) and B3LYP/631Glevel with Gaussian98Wprogram. 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. |
| Keywords: 2,4-dihydroxybenzaldehyde thiourea complex conformation biological activity ab initio |
| 投稿时间：2003-02-15 修订日期：2003-04-28 |
| 摘要点击次数: 852 |
| 全文下载次数: 1166 |
| 胡宗球,祝心德,王成刚,宋发辉.2, 4-二羟基苯甲醛缩硫脲及其配合物构象及生理活性的理论研究[J].无机化学学报,2003,19(8):891-895. |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| Support information: |
|
|
|
|
|
|
