卤键作用的本质及其在晶体工程中的应用

There has been an upsurge of interest in the halogen-bonding interactions during the last decade because of its application in various areas of chemistry/materials (e.g. crystal engineering, halogen-containing drug design, and development of catalysts). In this project we will carry out studies on the nature of halogen-bonding interactions and its application in crystal engineering. The aims of this project are as follows: to establish the new model and corresponding calculation methods of the topological analysis of electron density difference and electron density streama and then to investigate the effect of the electron transfer (density difference and density stream) on the fromation of the halogen bond; to establish the integral technique of calculating density difference and density stream in the basins classified by the electron location function (ELF) to investigate the relationship of these integrals and the character of halogen bonding; to establish the energy decomposition scheme based on the electron density distribution and investigate the contribution of each component of the energies to the halogen bonding; to invetigate the effect of halogen bonding in the catalytic reactions and discuss the influence of electron transfer on the catalytic process; to establish the new model and corresponding calculation methods of the topological analysis of electron density in crystal and explore the new quantitative indicators to classify the weak bond including halogen bond in crystal; to give insight to the cooperative effects between halogen bond and hydrogen bond, lithium bond, cationoooπ，anionoooπ et al. The study of this project cound promote the applications of halogen bonds in areas of crystal engineering, halogen-containing drug design and et al, also would provide new theoretical approach to synthesize and screen out new efficient catalysts of halogen-containing catalysts.

卤键由于其在晶体工程、含卤药物分子设计以及催化剂研制等领域的应用而受到广泛关注。本项目主要采用电子密度拓扑分析理论方法，研究卤键作用的本质及其在晶体工程中的应用。建立电子密度差和密度流的计算模型和方法，编制相应的计算程序，探讨电子转移(密度差和密度流)对卤键形成的影响；设计电子密度、密度差在basin中的积分方法，讨论这些积分量与卤键性质的关系；建立基于电子密度的能量分解方案，探讨各能量组分与卤键强度和性质的关系；研究卤键在催化过程中的作用，讨论电子转移对催化性能的影响；建立适用于晶体中的电子密度拓扑分析的新模型和相应的计算方法，探索晶体中卤键等弱键的成键、强度等定量指标；研究一些典型的卤键体系，讨论卤键与氢键、锂键、阳离子oooπ、阴离子oooπ等弱键之间的协同作用，为晶体工程提供理论依据。这些研究成果将会促进卤键在晶体工程和药物分子设计等方面的应用，为筛选高效含卤催化剂提供理论基础。

卤键由于其在晶体工程、含卤药物分子设计以及催化剂研制等领域的应用而受到广泛关注。本项目主要采用电子密度拓扑分析理论方法，研究了卤键作用的本质及其在相关领域中的应用。建立了电子密度差和密度流的计算模型和方法，编制了相应的计算程序，探讨了电子转移(密度差和密度流)对卤键形成的影响；设计了电子密度、密度差在basin中的积分方法，讨论了这些积分量与卤键性质的关系；通过能量分解方案，探讨了各能量组分与卤键强度和性质的关系；研究了卤键在催化过程中的作用，讨论了电子转移对催化性能的影响；研究了一些典型的卤键体系，讨论了卤键与氢键、锂键、阳离子...π、阴离子...π等弱键之间的协同作用，确定了调整卤键强度和性质的途径和方法。这些研究成果将会促进卤键在晶体工程和药物分子设计等方面的应用，为筛选高效含卤催化剂提供理论基础。