过渡金属亲金属键作用本质及其配合物光学性能构效的客场弱键串联调控

质优价廉的高效多色光学材料筛选是材料化学、物理化学、有机化学、无机化学及其交叉学科中具有战略意义的前沿，过渡金属复合物优良的光化学特性因亲金属键的形成会进一步得到改善和提升。本项目以理论化学为基础，利用密度泛函理论、单组态相互作用理论、含时密度泛函理论和MP2、CCSD(T)、NBO、AIM 及LMOEDA 等方法，在深入研究过渡金属体系中亲金属键与其光学性能构效关系的基础上，进一步开展客场弱键对亲金属键的调制、从而实现对其光学性质的调控规律等理论问题进行深入系统的研究和探讨。通过本项目的研究，以期挖掘过渡金属体系结构与光学性能之间的内在联系，使人们更深刻的理解和认识亲金属作用的本质、亲金属作用对过渡金属光学性能的调控规律，以及客场弱键对亲金属作用、体系光学特性的串联调控规律，从而为改进过渡金属发光体系，有效筛选、预测和指导设计新的过渡金属光学材料提供新的理论基础和新的思路。

The theoretical calculation methods are of the most valuable approaches using to investigate the characters of the optical matericals. The metallophilic interactions (MPIs) between two or more transition metal centers have been known for a long time, as well as they are further improved optical characters of the transition metals generally. Compared to other noncalssical weak bonds, there are still lack of systematic research on MPIs, also the relationship between the mechanism of MPIs and the optical characters are not in-depth. In present project, we use the complexes of MPIs and the modified MPIs with other weak interactions (mMPIs), such as hydrogen bond, cation-π bond and π-π bond etc) as our studied systems, to investigate and discuss: (1) the weak interaction mechanism of MPIs and mMPIs; (2) the similarities and differences among MPIs, mMPIs and the other weak interactions; (3) the mechanism for MPIs and mMPIs to adjust the optical characters of the transition metal complexes ; (4) the differences between ground and excited state for MPIs and mMPIs. These fundamental studies and investigations will help advance the understanding and development of weaker interactions theory, discover new favorable MPIs and mMPIs systems, as well as design the efficient and versatile optical materils of transition metals.