Ab initio molecular orbital study of the insertion of H2 into POSS compounds 2: the substituent effect and larger cages.
Ab initio molecular orbital study of the insertion of H2 into POSS compounds 2: the substituent effect and larger cages.
复制标题
DOI：
10.1021/jp904488s
复制
发表时间：
2009-10
期刊：
影响因子：
--
通讯作者：
T. Kudo
中科院分区：
文献类型：
--
作者：
T. Kudo
用HF和二阶微扰理论(MP2)方法研究了氢分子在取代立方倍半硅氧烷(POSS)R8T8，[RSiO1.5]8；R=F，Li，CH3和SiH3中的插入，并与母体H化合物[HSiO1.5]8进行了比较.还考察了较大尺寸POSS、T14([HSiO1.5]14)和T16([HSiO1.5]16)异构体的稳定性，以及它们的相同反应。此外，对于T14和T16，还讨论了多个H2分子被包裹的可能性。
The insertion of H2 molecules into the substituted cubic oligomeric silsesquioxanes (POSS), R8T8, [RSiO1.5]8; R = F, Li, CH3, and SiH3, was investigated in comparison with the parent H compound, [HSiO1.5]8, at the HF and second order perturbation theory (MP2) methods. Also investigated were the stabilities of isomers of larger size of POSS, T14 ([HSiO1.5]14), and T16 ([HSiO1.5]16), and the same reaction for them. Furthermore, the possibility of the encapsulation of multiple H2 molecules is discussed for T14 and T16.