Structural analysis of Ti and Pb citrate using NMR and FT-Raman signals and quantum mechanics simulations

• Autor(a) principal: Zampieri, M.
• Data de Publicação: 2006
• Outros Autores: Lazaro, S. R., Paskocimas, Carlos Alberto, Ferreira, A. G., Silva, Elson Longo da, Varela, José A.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UFRN
• Texto Completo: https://repositorio.ufrn.br/handle/123456789/32278
• topic: Sol-Gel; NMR; FT-Raman; PbTiO3; Quantum mechanic simulation

Titanium citrate and lead and titanium citrate were prepared by polymeric precursor method in aqueous solution. This citrate was analyzed by 1H, 13C NMR and gHMBC–NMR (Hetero-nuclear multiple-bond correlation) to investigate the formation of the citrate complexs and influence of the Pb2+ ion in this complex. These complexs were characterized by interaction between Ti4+ ion and citric acid carboxyls. Quantum mechanic simulations in level ab initio were used to study the electronic structure and natural charges (NBO) to both the complexs. Such techniques indicated the formation of an octahedral complex with an arrangement similar to Ti atom in the crystalline structure of the PbTiO3. A study using the technique FT-Raman made possible the confirmation of the interaction among the Ti4+ and Pb2+ ions with the citric acid carboxyls