摘要
应用有机-水混合溶剂共热沉淀法,合成了一种新的白色固体细粉末Te2(OH)8(H2O)2Cl2,即[Te(OH)4(H2O)Cl]2双碲络合物,并用多种物理化学方法,对其组成和性质进行了测定.考察了温度、溶剂、反应时间等因素对其生成量及稳定性的影响,结果表明该络合物是很稳定的,具有许多有意义的性质.结合实验,在B3LYP/CEP-4G水平上对其几何构型进行了优化,得到了最佳稳定形态的电子结构,最低总能量为-5 553246×105kJ·mol-1,每个中心原子Te净电荷为1 998958e,表明是电子"授体",反馈给四个"受体"配位体HO上的O原子,分别为-0 221138e,-0 209388e,-0 221098e和-0 250985e,也表明该络合物是稳定的.比较合理地说明了实验结果.
Tellurium compounds exhibit unusual activities and unique structural features.Studies on the complexes in tellurium acting as the central atom were less reported.In this article synthesis and properties with electronic structure of a novel complex withe the double Te,Te_2(OH)_8(H_2O)_2Cl_2 are been presented.The complex with white solid fine powder are synthesized using a co-heat precipitated method in organic-water mixed solvent ,and its constituents and properties are determined,the influential factors on the reaction process are examined.It is shown tat this complex is very stable and there are many interesting properites.The geometric configurations are optimized at B3LYP/CEP-4G level combined with the experiments.The electronic structure,the lowest energy of -5.53246×10~5 kJ·mol^(-1),and the net charge distributions relating to atoms which were optimized are obtainedThe experimental results are reasonably interpreted.
出处
《分子科学学报》
CAS
CSCD
2004年第1期53-56,共4页
Journal of Molecular Science
基金
国家自然科学基金资助项目(29371016)
