A Study of Luminescence Excitation Of Polymeric Europium(iii) Methacrylate: Casscf/Xmcqdpt2

The effect of halides and coordination mode of 4-amino-2,1,3-benzothiadiazole on the luminescence properties of its Zn complexes

“…For the TD-DFT computation of coordination polymers, many studies use finite-fragment cropped models. [37][38][39][40] We have shown that in the case of chain-like coordination polymer 4, the use of finite models gives questionable results, even though the geometry of optimised models resembles that in the crystal. We consider emerging problems and propose an interpretation using periodic TD-DFPT calculations.…”

Quantum-chemical study of luminescence efficiency and excited state structures of some mesogenic europium(III) complexes with β­diketones and Lewis bases

“…Though most of the quantum-chemical studies of Ln(III)containing compounds refer to the simulation of non-LC molecules with a much simpler ligand environment than in mesogenic Ln(III) complexes. [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26] Semi-empirical Sparkle model was specially constricted for the simulations of the equilibrium geometry of Ln(III) complexes, their IR spectra or optical properties. [12,13] It allows one to perform fast calculations with potentially overestimated results due to the strong dependence of the parameterization method.…”

“…These approaches process singlet and triplet states with equal accuracy for further simulation of spin-orbit coupling, rate constants and quantum yields. [14][15][16] They were effectually used for the study of the emission efficiency of binuclear Ln(III) complexes without LC properties, [16] energy transfer processes, [17] luminescence mechanisms of Ln(III)-doped phosphors, [18] zero-field splitting calculations in the ground state, [18,19] and excited states of Ln(III) complexes with much simpler ligand environment than in mesogenic compounds. [14,[23][24][25][26] Nevertheless, such qualitatively correct and accurate approaches are much more computationally expensive than semi-empirical and density functional theory (DFT) methods especially for the study of polyatomic mesogenic Ln(III) complexes.…”

Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases

“…Most of the theoretical studies of Ln(III) complexes are devoted to the simulation of compounds that do not possess LC properties [9–18]. The Sparkle model for the calculation of Ln(III) complexes [9, 10] was specially developed for the simulations of equilibrium geometries of Ln(III) complexes in the ground state as well as for the description of the light absorption by their ligand environment and estimation of the energy transfer rates and theoretical quantum yields.…”

“…Many studies of the structural and optical properties of Ln‐containing compounds are based on density functional theory (DFT) and time‐dependent density functional theory methods [11–15]. Multireference methods [11, 16–18] were also successfully used for the prediction of excited states in Ln(III) complexes in order to estimate their emission efficiency. However, more simple ligands than in mesogenic complexes were used for simulation.…”