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Simulating Calculation of the Dissociation-Association Equilibrium of Dimer and Monomer of Trimethylaluminum in Gas Phase
Author(s): 
Pages: 1393-1398
Year: Issue:  11
Journal: ACTA PHYSICO-CHIMICA SINICA

Keyword:  三甲基铝双聚体离解-缔合平衡异裂反应热力学函数平衡常数;
Abstract: 在B3LYP/6-311++G(3df,2pd)水平上全优化得到了三甲基铝双聚体(d-TMA)的C2h和C2v两种构型和单体的C3h结构.着重用完全基组方法CBS-4M模拟计算了TMA气相平衡中各物种在1.01×105 Pa和300~550 K范围内的热力学函数值.通过考察d-TMA三线态构型和异裂反应对系统熵值的影响,准确计算了d-TMA离解反应的△rHm和△rSm.以lnKd对1/T作图,两者之间具有很好的线性关系:lnKd=-9624.4363/T+20.2303,相关系数R2=1.0000,与前人实验结果相当一致.在此基础上提出了新的d-TMA气相离解-缔合反应机理.
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