Computer-aided structure elucidation for arylene-bridged polysilsesquioxanes

被引：6

作者：

机构：

[1] Faulon, J.-L.

[2] Loy, D.A.

[3] Carlson, G.A.

[4] Shea, K.J.

来源：

Faulon, J.-L. | 1995年 / Elsevier Science B.V., Amsterdam, Netherlands卷 / 03期

关键词：

Arylenes - Computer aided structure elucidation - Polysilsesquioxanes;

D O I：

10.1016/0927-0256(94)00074-M

中图分类号：

学科分类号：

摘要：

Phenylene- and terphenylene-bridged polysilsesquioxane networks are modeled using computer-aided structure elucidation and molecular-dynamics (MD) simulations. The models are matched with analytical results such as elemental analysis, solid-state 29Si NMR, and gas-sorption porosimetry. Models which are cross-linked in every direction in three-dimensional space do not contain pore volume and are rejected. Models which are cross-linked in only two dimensions fit well with all analytical data. In conclusion, the bridged polysilsesquioxane networks seem to be formed by an aggregation of two-dimensional structures covalently or hydrogen bonded together.

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