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.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Lima NB,Dutra JD,Gonçalves SM,Freire RO,Simas AMdoi
10.1038/srep21204subject
Has Abstractpub_date
2016-02-19 00:00:00pages
21204issn
2045-2322pii
srep21204journal_volume
6pub_type
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