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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.
The energy and population numbers of [Cs (NTO) 4 · 2 (H2O)] 3-building units were calculated by using Gaussian98 and other quantum chemical methods such as EHMO, CEP-31G and LanL2DZ respectively. The results show that in the target complex, Cs exists in the ionic state of Cs +, and has weak bonding with the surrounding 8 coordination atoms by electrostatic attraction. Among them, two H2O molecules provide The bond energy between the oxygen atom and Cs is weaker than the bond energy between the oxygen atom provided by NTO and the nitrogen atom and Cs, and the two H2O molecules are firstly removed during the thermal decomposition of the complex and then decomposed by NTO. Consistent with the results of thermal analysis.