Abstract
This article contains data on the application of quantum-chemical methods for simulation of mesogenic binuclear complexes of europium(III) (Eu(III)) with substituted β-diketones and Lewis bases along with the possibility of prediction of their liquid crystalline (LC) properties. The relationships between geometric parameters of the complexes' molecules, the structural features of their coordination polyhedra and the probability of mesophase behavior were considered. According to the calculated parameters of Voronoi-Dirichlet polyhedra, the structural features of the first coordination sphere of Eu(III) complexes were studied and compared with the data for mononuclear complexes. Using the calculated energies of the ligands' excited states, the luminescence efficiency of the complexes was estimated. The results of quantum-chemical simulations provide recommendations for selection of ligand environment for the synthesis of LC binuclear Eu(III) complexes.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
