COMPARISON OF THE INTERACTION ENERGIES OF LUMINESCENT EUROPIUM(III) COMPLEXES WITH ORGANIC AND INORGANIC POLYMER MATRICES BASED ON QUANTUM-CHEMICAL SIMULATION DATA
Rubrics: 1. CHEMISTRY
Authors:
1.
KNITU
2.
KNITU
Type:
Article
Pages:
from 37
to 41
Status:
Published
Received:
14.01.2026
Accepted:
09.02.2026
Published:
26.02.2026
Language:
Russian
Keywords:
QUANTUM-CHEMICAL SIMULATION, LUMINESCENT EUROPIUM(III) COMPLEXES, BOND ENERGY, QUANTUM YIELD
Funding:
Rabota vypolnena za schet granta, predostavlennogo Akademiey nauk Respubliki Tatarstan obrazovatel'nym organizaciyam vysshego obrazovaniya, nauchnym i inym organizaciyam na podderzhku planov razvitiya kadrovogo potenciala v chasti stimulirovaniya ih nauchnyh i nauchno-pedagogicheskih rabotnikov k zaschite doktorskih dissertaciy i vypolneniyu nauchno-issledovatel'skih rabot (soglashenie №10/2025-PD-KNITU ot 22.12.2025).
Abstract:
The development of effective hybrid luminescent materials based on europium(III) complexes and various matrices faces a number of challenges, including aggregation of complex's molecules, which causes luminescence quenching, and low efficiency of intermolecular excitation energy transfer. Addressing these challenges requires a rational approach to selecting material components. The formation of covalent bonds between complexes and their ligands with the matrix represents a promising option for creating stable and homogeneous systems; however, the experimental search for optimal «ligand - matrix» pairs is resource-intensive. In this study, quantum-chemical methods were applied to the targeted design of such materials. A comparative analysis of the directions and energies of covalent bonds' formation between the ligands of europium(III) βdiketonate complexes with functionalized 1,10-phenanthroline and model fragments of organic and inorganic polymer matrices was performed. Calculations were carried out using the semiempirical SMLC/PM7 approach, parameterized for simulation and optimizing the geometry of lanthanide-containing coordination compounds. To analyze the luminescence efficiency of europium(III) complexes, calculations of triplet excited levels and theoretical values of emission quantum yields were performed. According to the calculated data, the energy of covalent bonds and their stability depend significantly on the chemical nature and steric factors of matrix fragments. The most promising option, according to the simulation results, is the use of a polymer matrix. A key factor for effective sensitization of europium(III) luminescence is the condition under which the triplet level of the sensitizing ligand, covalently bound to the matrix, is located above the resonance acceptor level of the europium(III) ion, which was confirmed by calculations for the studied systems.
The development of effective hybrid luminescent materials based on europium(III) complexes and various matrices faces a number of challenges, including aggregation of complex's molecules, which causes luminescence quenching, and low efficiency of intermolecular excitation energy transfer. Addressing these challenges requires a rational approach to selecting material components. The formation of covalent bonds between complexes and their ligands with the matrix represents a promising option for creating stable and homogeneous systems; however, the experimental search for optimal «ligand - matrix» pairs is resource-intensive. In this study, quantum-chemical methods were applied to the targeted design of such materials. A comparative analysis of the directions and energies of covalent bonds' formation between the ligands of europium(III) βdiketonate complexes with functionalized 1,10-phenanthroline and model fragments of organic and inorganic polymer matrices was performed. Calculations were carried out using the semiempirical SMLC/PM7 approach, parameterized for simulation and optimizing the geometry of lanthanide-containing coordination compounds. To analyze the luminescence efficiency of europium(III) complexes, calculations of triplet excited levels and theoretical values of emission quantum yields were performed. According to the calculated data, the energy of covalent bonds and their stability depend significantly on the chemical nature and steric factors of matrix fragments. The most promising option, according to the simulation results, is the use of a polymer matrix. A key factor for effective sensitization of europium(III) luminescence is the condition under which the triplet level of the sensitizing ligand, covalently bound to the matrix, is located above the resonance acceptor level of the europium(III) ion, which was confirmed by calculations for the studied systems.
Keywords:
QUANTUM-CHEMICAL SIMULATION, LUMINESCENT EUROPIUM(III) COMPLEXES, BOND ENERGY, QUANTUM YIELD
QUANTUM-CHEMICAL SIMULATION, LUMINESCENT EUROPIUM(III) COMPLEXES, BOND ENERGY, QUANTUM YIELD
