Electronic structure and optical properties of Sm(III) and Eu(III) complexes with hexamethylphosphoramide

Shurygin, A. V.; Vovna, V. I.; Korochentsev, V. V.; Мирочник, А. Г.; Zhikhareva, P. A.; Сергиенко, В. И.

doi:10.1016/j.molstruc.2019.127638

Cited by 2 publications

(2 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…However, this model strongly depends on the parameterization as it is based on the semiempirical approach. 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.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Романова

Kremleva

Galyametdinov

2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Simulation technique for the study of the structural properties and supramolecular organization of mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases with the combination of high‐level quantum chemical methods and ab initio molecular dynamics was proposed and approved. Three representatives of La(III) complexes with ligands of various nature were investigated and relations between their structural properties and liquid‐crystalline (LC) behavior were studied. It has been shown that the structure of β‐diketones and their substitutes mostly define the number and type of LC mesophases. The Lewis base ligand generally determines the appearance of LC properties. Estimated anisotropy of geometry values for two complexes were found above the known threshold value defining the presence of LC phases. Thus, these complexes are expected to exhibit LC properties, while the third complex not, which is in agreement with the experimental data. We also used Voronoi–Dirichlet polyhedral (VDP) approach to analyze the first coordination sphere of the La(III) complexes. Calculated parameters of VDP helped to evaluate the forces of intermolecular interactions. The unitless normalized second moment of inertia for three exemplary La(III) complexes was found to correlate with the number of the LC phases of the corresponding complexes.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%