Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. 2. Cyclosiloxanes (D3 and D4)
Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. 2. Cyclosiloxanes (D3 and D4)
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DOI：
10.1021/jp993643d
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发表时间：
2000-04
影响因子：
2.9
通讯作者：
T. Kudo;M. Gordon
中科院分区：
文献类型：
--
作者：
T. Kudo;M. Gordon
本文用从头算分子轨道方法研究了（H（OH）SiO）n（n = 3和4）、三（D_3）和四（D_4）元环硅氧烷的几种可能的合成机理。据发现，必须克服这些物种形成的实质性的势能势垒减少到几乎为零的水分子的存在下，代表溶剂。
Several possible mechanisms for the synthesis of small ring systems, (H(OH)SiO)n, (n = 3 and 4), the three- (D3) and four- (D4) membered cyclosiloxanes, respectively, are investigated with ab initio molecular orbital methods including electron correlation effects. It is found that the substantial potential energy barriers that must be overcome for these species to form are reduced to nearly zero in the presence of a water molecule that represents the solvent.