Freire Ricardo O, Silva Fabiana R Gonçalves E, Rodrigues Marcelo O, de Mesquita Maria E, da Costa Jùnior Nivan B
Departamento de Química Fundamental, UFPE, 50590-470 Recife, PE, Brazil.
J Mol Model. 2005 Dec;12(1):16-23. doi: 10.1007/s00894-005-0280-7. Epub 2005 Jul 26.
This work describes a rational planning of a new light-conversion molecular device with high quantum yield. For this, we made modifications in the 3-amino-2-carboxypyridine and 3-amino-2-carboxypirazine acid ligands, generating eight different complexes. Theoretical methods have been used to calculate the quantum yield of each of the complexes. We first used the Sparkle model to calculate the ground-state geometries of the eight complexes. These data were used to perform theoretical predictions of the energy transitions using the INDO/S-CI method. After having obtained the geometry and the energy transitions, the energy transfer rates and quantum yield were calculated using a theoretical approach based on the application of the 4f-4f transition theory. The results show that the modifications in the 3-amino-2-carboxypyridine ligand had generated three complexes with high quantum yield (about 52.8, 51.6 and 52.8%). On the other hand, the modifications in the 3-amino-2-carboxypirazine led to only one complex with quantum yield larger than 50%, but it is the most efficient complex projected.
