title: Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes.
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.
authors.affiliation: Departamento de Química Fundamental, CCEN, UFPE, 50590-470, Recife, PE, Brazil.
authors.forename: Nathalia B D
authors.initials: NB
authors.lastname: Lima
authors.affiliation: Departamento de Química Fundamental, CCEN, UFPE, 50590-470, Recife, PE, Brazil.|Pople Computational Chemistry Laboratory, Departamento de Química, CCET, UFS, 49100-000, São Cristóvão, SE, Brazil.
authors.forename: José Diogo L
authors.initials: JD
authors.lastname: Dutra
authors.affiliation: Departamento de Química Fundamental, CCEN, UFPE, 50590-470, Recife, PE, Brazil.
authors.forename: Simone M C
authors.initials: SM
authors.lastname: Gonçalves
authors.affiliation: Pople Computational Chemistry Laboratory, Departamento de Química, CCET, UFS, 49100-000, São Cristóvão, SE, Brazil.
authors.forename: Ricardo O
authors.initials: RO
authors.lastname: Freire
authors.affiliation: Departamento de Química Fundamental, CCEN, UFPE, 50590-470, Recife, PE, Brazil.
authors.forename: Alfredo M
authors.initials: AM
authors.lastname: Simas