Uma metodologia para o projeto teórico de conversores moleculares de luz A methodology for the theoretical design of light conversion molecular devices

<abstract language="eng">Recentlly, we have proposed the representation of lanthanides within AM1 as sparkles for the purpose of obtaing ground state geometries of their complexes. We tested our quantum chemical sparkle model (SMLC/AM1) for the prediction of the crystallographic structure of complexes with coordination number nine, eight and seven. A technique is introduced for the theoretical prediction of eletronic spectra of the organic part of lanthanide complexes by replacing the metal ion by a point charge with the ligands held in their positions as determined by the SMLC/AM1, and by computing the theoretical spectra via the intermediate neglect of differential overlap/spectroscopic-configuration interaction (INDO/S-CI)