In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Modulation of iridium(iii) phosphorescence via photochromic ligands: a density functional theory study, published in 2010-11-07, which mentions a compound: 676525-77-2, mainly applied to modulation iridium phosphorescence photochromic ligand density functional theory, Recommanded Product: [Ir(dtbbpy)(ppy)2]PF6.
The photochromic Ir(iii) complex (Py-BTE)2Ir(acac) synthesized by Tan et al. [W. Tan et al., Organic Lett. 2009, 11, 161-164] showed distinct photo-reactivity and photo-controllable phosphorescence. The authors here present a d. functional theory study on the (Py-BTE)2Ir(acac) complex to explore the mechanism at the mol. level and to help further design of photochromic Ir(iii) complexes with the desirable properties. The hybrid functional PBE0, with 25% Hartree-Fock exchange, is found to give an optimal structure compared with x-ray crystallog. data. The absorption bands are well reproduced by using time-dependent d. functional theory calculations, lending the possibility to assign the metal-to-ligand and intra-ligand charge transfer transitions. The radiative and nonradiative deactivation rate constants, kr and knr, are rationalized for both the open-ring and closed-ring forms of the complex. The very large knr and small kr make the closed-ring form of the complex nonemissive. The triplet reactivity of the Py-BTE ligand is also studied by performing d. functional theory calculations on the potential energy surfaces of the ground state and the lowest triplet state.
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Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”