Theoretical Simulation of Structure and Photophysical Properties of Some Lanthanide-Containing Metallomesogens

A facile approach for the creation of heteroionic lanthanidomesogens-containing uniform films with enhanced luminescence efficiency

“…The geometrical mesophase parameters are gathered in Table 1. The ligand environment of the Eu(III) and Tb(III) complexes was selected according to the Jablonski diagram [45,46] and ensured efficient energy transfer to emitting ions (Fig. 5).…”

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

“…[10] Europium(III) (Eu(III)) mesogenic complexes exhibit increased anisotropy of the magnetic susceptibility, large spins and strong electron correlation, effective optical properties, high emission intensity and density of excited states. [7][8][9][10][11] The presence of long alkyl substituents in mesogenic Ln(III) complexes make it difficult to experimentally obtained their molecular structure and to grow a single crystal for X-ray diffraction analysis. [7][8][9]11] Consequently, quantum-chemical simulation is one of the main opportunities to study this compounds and to predict structures with improved properties.…”

“…[7][8][9][10][11] The presence of long alkyl substituents in mesogenic Ln(III) complexes make it difficult to experimentally obtained their molecular structure and to grow a single crystal for X-ray diffraction analysis. [7][8][9]11] Consequently, quantum-chemical simulation is one of the main opportunities to study this compounds and to predict structures with improved properties. 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.…”

“…[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. Therefore, it becomes clear why DFT with its time-dependent variant TDDFT are often used in theoretical studies of Ln(III) compounds for their aqua-complexes, [20,21] IR spectra calculations, [22] magnetic and optical behaviour in Ln-doping systems, [23] study of mechanisms of intramolecular energy transfer and excited state simulations, [8,11,17,[24][25][26] etc. In our recent work ab initio molecular dynamics together with DFT were used to study inter-and intramolecular interactions in mesophases, the supramolecular organization and LC behavior of La(III) complexes.…”

“…[27] In this work, we studied mesogenic Eu(III) complexes that show specific LC behavior, low viscosity smectic and nematic mesophases in a wide temperature range in combination with unique photophysical and magnetic properties. [7][8][9]11] We optimized the geometry of complexes in the ground and triplet excited states. The calculated values of geometric anisotropy allowed us to evaluate their LC behavior depending on the ligand environment.…”