Mononuclear rhenium(I) complexes having fac-[Re(CO)₃]⁺ core of general formula fac-[Re(CO)₃(L)Cl] have been synthesized in excellent yield by reacting [Re(CO)₅Cl] with L₁ and L₂in a ratio of 1:1 in toluene under inert atmosphere. Here L₁ and L₂ are N-((quinolin-2-yl)methylene)-9H-fluoren-2-amine and N-((anthracen-10-yl)methylene)quinolin-8-amine respectively. Spectroscopic measurements such as NMR, ESI-MS and IR spectroscopy were used to ensure the formations of desired complexes. Molecular structures of fac-[Re(CO)₃(L₁)Cl] and fac-[Re(CO)₃(L₂)Cl] were confirmed by single-crystal X-ray diffraction. The ligands are emissive whereas the metal complexes are weak emitter. A remarkable change in absorption as well as emission behavior was observed in complex 2 upon addition of cyanide ion. Interruption in intraligand charge transfer in complex 2 is the probable reason for the obvious change in spectral response of the same. ¹H NMR titration was performed as the evidence of the previously stated fact. The ground and excited-state geometries, absorption properties of rhenium(I) complexes were examined by DFT and TDDFT methods. The natural transition orbital (NTO) and analysis reveal the nature of excitations.

通过与[Re（CO）₅ Cl]反应，以优异的产率合成了具有fac- [Re（CO）₃ ] ⁺通式fac- [Re（CO）₃（L）Cl]核的单核rh（I）配合物。与大号₁和大号₂中的1：1的比例在甲苯在惰性气氛下。此处，L ₁和L ₂分别是N-（（（喹啉-2-基）亚甲基）-9H-芴-2-胺）和N-（（蒽-10-基）亚甲基）喹啉-8-胺。光谱测量（例如NMR，ESI-MS和IR光谱）用于确保形成所需络合物。FAC的分子结构通过单晶X射线衍射确认了-[Re（CO）₃（L ₁）Cl]和fac- [Re（CO）₃（L ₂）Cl]。配体是发光的，而金属络合物是弱发射体。加入氰化物离子后，在配合物2中观察到吸收和发射行为的显着变化。配合物2中配体内电荷转移的中断是其光谱响应发生明显变化的可能原因。^1个进行1 H NMR滴定作为前述事实的证据。通过DFT和TDDFT方法研究了（（I）配合物的基态和激发态几何形状，吸收性能。自然过渡轨道（NTO）和分析揭示了激发的本质。