On the use of combinatory chemistry to the design of new luminescent Eu3+ complexes

The semiempirical Sparkle model was used to calculate a series of Eu3+ complexes in order to investigate their luminescent properties and propose a new complex to be used as light converting molecular device (LCMD). Their ground state geometries were predicted and the excited electronic states of the complexes were calculated. The results indicate that the higher net energy transfer rates were 3.14 × 108 s−1 (triplet → 5D0) and 2.52 × 1010 s−1 (triplet → 5D1), having been obtained for Tris(2-pyridyl-l-hydroxymethylphosphonic acid)-1,10-phenanthroline–europium(III) complex. The methodology developed can be a very useful tool for future works concerning the design of efficient LCMDs.