摘要
应用Gaussian98等软件,分别采用EHMO和CEP-31G、LanL2DZ等量子化学方法对[Cs(NTO)4·2(H2O)]3-结构单元进行能量和集居数计算,并对其进行了自然集居数分析.结果表明,在目标配合物中,Cs是以离子状态Cs+存在,它与周围的8个配位原子之间依靠静电吸引具有弱的成键作用.其中,2个H2O分子提供的配位氧原子与Cs的键能要弱于NTO-提供的氧原子和氮原子与Cs的键能,在配合物的热分解过程中首先脱去两个H2O分子,再进行NTO分解.理论计算与热分析实验结果一致.
Applying Gaussian98 package and other software′s, and by using EHMO, CEP31G, and LanL2DZ methods respectively, this article calculated the energy and populations of the structural unit of [Cs(NTO)4·2(H2O)]3- complex and analyzed the natural population of the unit. The result shows that Cs exist in a ionic state Cs+ in the complex. The coordination bond formed by 2 oxygen atoms from 2 ligand H2O molecules respectively is weaker than the bond formed by oxygen and nitrogen atoms from NTO-. The complex is first taking off 2 H2O ligand in the pyrogenayion process, and then NTO decompound taking place. The result which comes from theoretic calculation accorded with the pyrogenayion experiment.
出处
《陕西师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2003年第4期57-61,共5页
Journal of Shaanxi Normal University：Natural Science Edition
基金
国家自然科学基金资助项目(20171032)
