金属有机骨架材料是近十几年来发展迅速的一种新型无机功能材料,目前对其研究仍大多集中在气体的吸附分离上,为了拓展这类材料在电学、光学和磁学等新领域的应用，究其根源亟需寻找能有效调控金属有机骨架材料电子结构的方法，获得理想的电、光、磁性质。我们在本项目中拟采用多尺度计算与实验合成相结合的方法，通过选择含硫或其它杂原子有机配体和具有氧化还原活性的金属中心设计和构筑新型金属有机骨架材料，力图阐明杂原子/金属中心与电子结构之间的构效关系并据此调控其电子结构；同时我们还将研究客体分子对金属有机骨架材料电子结构的影响,力图揭示主客体相互作用使金属有机骨架材料电子结构发生变化的内在机制和规律。我们希望通过本项目的实施，能设计出若干种具有新颖电子结构的金属有机骨架材料，为拓展其在传感、电子材料等领域的应用提供思路和理论参考。

Metal-organic framework (MOF) is a novel family of fast-developed inorganic functional materials in the recent decade. To date, most published studies on these materials are mainly focused on the gas adsorption and separation. To further explore the new applications for MOFs in the field of electronics, optics and magnetics, it is necessary to find an efficient method to modulate the electronic structures of MOFs in order to achieve the desirable electronic, optical or magnetic properties. In this proposal, we plan to design and construct a series of novel MOF structures, which is composed of hetero-atoms (e.g., sulfur) and redox-active metals, by means of the combination of multi-scale simulations and experimental synthesis/characterizations. We will attempt to elucidate the intrinsic mechanism and relationship between the MOF electronic structures and organic ligand/metal centers. In particular, we will focus on the role of the hetero-atoms. In the meantime, we will also investigate how guest molecules influence the electronic structures of MOFs, in order to unravel the intrinsic mechanism of the guest-host interactions on the MOF electronic structures. Hopefully, upon the completion of this project, we are able to design and prepare some novel MOFs with modulated electronic structures. And our study can provide some insight and theoretical references for broadening the applications of MOFs in the field of sensing, electronic materials.