Abstract
The spontaneous emission coefficient, Arad, a global molecular property, is one of the most important quantities related to the luminescence of complexes of lanthanide ions. In this work, by suitable algebraic transformations of the matrices involved, we introduce a partition that allows us to compute, for the first time, the individual effects of each ligand on Arad, a property of the molecule as a whole. Such a chemical partition thus opens possibilities for the comprehension of the role of each of the ligands and their interactions on the luminescence of europium coordination compounds. As an example, we applied the chemical partition to the case of repeating non-ionic ligand ternary complexes of europium(III) with DBM, TTA, and BTFA, showing that it allowed us to correctly order, in an a priori manner, the non-obvious pair combinations of non-ionic ligands that led to mixed-ligand compounds with larger values of Arad.
Highlights
The rapid technological development of the last decades[10,11] has contributed to escalating the interest in lanthanide complexes
The extant theoretical tools and techniques are slowly becoming increasingly popular, such as the Sparkle Models[17,18,19,20,21] and RM1 for lanthanides[22,23,24,25], which are fully available in the MOPAC software[26], as well as the new lanthanide luminescence software package LUMPAC12, the first and only software dedicated to the study of the luminescence properties of systems containing europium ions
A molecular global property related to luminescence, the radiative decay rate of europium complexes, is partitioned into ligand contributions
Summary
Decay Rate of Luminescence of Europium Complexes received: 04 November 2015 accepted: 15 January 2016. By suitable algebraic transformations of the matrices involved, we introduce a partition that allows us to compute, for the first time, the individual effects of each ligand on Arad, a property of the molecule as a whole Such a chemical partition opens possibilities for the comprehension of the role of each of the ligands and their interactions on the luminescence of europium coordination compounds. We are advancing a novel formalism for a partition of the radiative decay rate of luminescence of europium complexes into ligand contributions. Such a chemical partition scheme is shown to be general, and applicable to any europium complex. We exemplify the usage of this novel chemical partition for the choice of the best couple of non-ionic ligands for the design of mixed ligand complexes with boosted luminescence
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