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Citation: WU Shu-Ying, YANG Li-Xin, SONG Chun-Xia, WANG Wen-Bo. Simulating Calculation of the Dissociation-Association Equilibrium of Dimer and Monomer of Trimethylaluminum in Gas Phase[J]. Acta Physico-Chimica Sinica, ;2006, 22(11): 1393-1398. doi: 10.3866/PKU.WHXB20061117 shu

Simulating Calculation of the Dissociation-Association Equilibrium of Dimer and Monomer of Trimethylaluminum in Gas Phase

1.
College of Chemistry, Xiangtan University, Xiangtan 411105, P. R. China

Received Date: 30 May 2006
Available Online: 6 November 2006

Both the C2h and C2v configurations of trimethylaluminum dimer (d-TMA) and the C3h structure of monomer were obtained by full optimization at B3LYP/6-311++G(3df, 2pd) level. With Complete Basis Set method CBS-4M as emphasis, the thermodynamic function values of each species of TMA in gas-phase equilibrium at 1.01×105 Pa and in the range of 300～550 K were calculated by simulation. Through the consideration of the triplet-state configuration of d-TMA and the effect of heterolytic reaction on system entropy value, ΔrHm and ΔrSm of the dissociation reaction of d-TMA were accurately calculated at the same time. The plot of lnKd vs 1/T had a perfectly linear relation: lnKd=−9624.4363/T+20.2303, and the correlation coefficient R2=1.0000, which agreed quite well with the predecessors′ experimental results. Based upon these findings, a new dissociation-association reaction mechanism of d-TMA in gas phase was proposed.
- Trimethylaluminum;Dimer;Dissociation-association equilibrium;Heterolytic reaction;Thermodynamic functions;Equilibrium constants
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