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中文摘要：
微孔有机晶体材料因其在气体存储、分离、识别及工业和环境保护领域具有广阔的应用前景，使其成为国际研究的热点领域之一。本项目以TPP为模板通过对侧基和连接原子的化学修饰，设计系列多功能类TPP微孔晶体主体分子。用DFT方法考察结构与给电子能力和稳定性间的关系。利用分子力学方法考察主体分子结构与形成的晶体材料孔道尺寸间的关系。利用色散力校正的DFT-D方法研究设计主体分子TTP在孔道内与吸附气体间的范德华相互作用，寻找吸附优势构象，比较不同气体的吸附选择性，确定了设计材料可以用于纯化氢气、储存甲烷和清除空气中的CO2。采用巨正则蒙特卡洛模拟(GCMC)和DFT-D方法相结合研究氢气中含有N2, CH4, CO2二元混合气体在微孔有机晶体材料TTB孔道内的吸附行为，证实材料孔道内对N2, CH4, CO2的吸附远高于H2，表明TTB是氢气提纯的适合材料。同时开展新型功能（光、磁、高迁移率）材料设计及性能的研究。
结论摘要：
英文主题词organic porous molecular crystal material; gas adsorption, molecular design; molecular modeling; GCMC
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期刊论文
Design of tetrathiafulvalene-based TPP analogues combining a good electron-donor capacity and a poss
Theoretical study of the excited-state intramolecular proton transfer and rotamerism in 2,5-bis(2-hy
Adsorption of Gases in Microporous Organic Molecular Crystal, a Multi-scale Computational Investigat
Explaining the HOMO and LUMO distribution on individual ligands in mer-Alq3 and its "CH"/N substitut
Theoretical study of chemosensor for fluoride and phosphate anions and optical properties of the der
Effect of one ligand substitution on charge transfer and optical properties in mer-Alq3: a theoretic
Structural and magnetic properties of 1D coordination polymers constructed by isophthalate and 2,4 '
Fluorinated derivatives of mer-Alq3: energy decomposition analysis, optical properties, and charge t
Energy decomposition analysis of methyl derivatives of the meridianal isomer of tris(8-hydroxyquinol
Modulation of Tris(o-phenylenedioxy)cyclotrisphosphazene (TPP) Properties for Zeolite Use: Effect of
Charge Transport Parameters and Structural and Electronic Properties of Octathio[8]circulene and Its
Design of an Organic Zeolite toward the Selective Adsorption of Small Molecules at the Dispersion Co
Broken symmetry approach and density functional theory investigation on hetero-spin system consistin
Substituent effects in the tuning of excited-state intramolecular proton transfer and optical proper
Structural and magnetic properties of metal complexes with pyridine-2,6-dicarboxylate and 5-(4-bromo
Theoretical investigation on the white-light emission from a single-polymer system with simultaneous
Computational study on optical and electronic properties of the "CH"/N substituted emitting material
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