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http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/4126| Title: | Uma metodologia para o projeto teórico de conversores moleculares de luz |
| Keywords: | sparkle model lanthanide complexes eletronic spectra |
| Issue Date: | 30-May-2013 |
| Publisher: | Sociedade Brasileira de Química |
| Description: | 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). |
| URI: | http://koha.mediu.edu.my:8181/jspui/handle/123456789/4126 |
| Other Identifiers: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000100009 http://www.doaj.org/doaj?func=openurl&genre=article&issn=01004042&date=1998&volume=21&issue=1&spage=51 |
| Appears in Collections: | Chemistry |
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