Theoretical Studies of Host-Guest Interaction in the Cavity of the Nanoporous [Rh2bza4pyz] n crystal
Theoretical Studies of Host-Guest Interaction in the Cavity of the Nanoporous [Rh2bza4pyz] n crystal
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纳米多孔[Rh2bza4pyz] n晶体腔内主客体相互作用的理论研究
DOI：
10.1016/j.poly.2011.07.021
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发表时间：
2011
期刊：
影响因子：
2.6
通讯作者：
et al
中科院分区：
文献类型：
--
作者：
T.Kawakami;M.Okumura;K.Yamaguchi;et al
从理论上研究了纳米多孔晶体中分子间相互作用与吸附性能的关系。本文采用Mori，Takamizawa等的研究成果[Rh_2bza_4pyz]n晶体。作为吸附的磁性自由基，处理氧分子（O2; S=1）。定义了吸附能Δ Eads，定量讨论了主客体相互作用。从我们的MO计算的结果，吸附O2和周围的四个ph-基团（代表苯）之间存在弱的吸引力的相互作用。此外，还研究了O2分子在一个苯分子上的稳定结构。结果表明，平行结构比垂直结构更稳定。中距离区（R= 3.4 μ m）的物理吸附现象有助于能量稳定。
Intermolecular interactions in nano-porous crystals were studied theoretically as related to adsorption properties. The crystal [Rh2bza4pyz]n, which had been reported by Mori, Takamizawa and their co-workers in detailed, was employed in this study. As adsorbed magnetic radicals, a oxygen molecule (O2; S=1) was treated. Adsorption energies ΔEadsare defined for quantitative discussion for host–guest interaction. From the calculated results by our MO calculations, weak attractive interactions between adsorbed O2and surrounding four ph-groups (delegated to benzene) existed. In addition, stable structure of O2molecules over one benzene molecule was studied. From the results, parallel structure is more stable than perpendicular structure. Physisorption phenomena in intermediate distance region (R=3.4Å) contributes to energy stabilization.