Caracterização estrutural e estudo teórico de uma dimetoxi-chalcona

• Ano de defesa: 2015
• Autor(a) principal: Ternavisk, Ricardo Rodrigues
• Orientador(a): Napolitano, Hamilton Barbosa
• Banca de defesa: Silva, Valter Henrique Carvalho, Machado, Francisco Bolivar Correto
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Estadual de Goiás
• Programa de Pós-Graduação: Programa de Pós-Graduação Stricto sensu em Ciências Moleculares
• Departamento: UEG ::Coordenação de Mestrado Ciências Moleculares
• País: Brasil
• Palavras-chave em Português: Dimetoxi-chalcona; Difração de raios-X; Espectroscopia no infravermelho; DFT
• Palavras-chave em Inglês: Dimethoxy-chalcone; X-ray diffraction; infrared spectroscopy; DFT
• Área do conhecimento CNPq: CIENCIAS EXATAS E DA TERRA::QUIMICA; QUIMICA::FISICO-QUIMICA
• Link de acesso: http://www.bdtd.ueg.br/tede/handle/tede/281

Chalcones are a medicinally important class of compounds and are known for prossessing a various biological activities including anti-inflammatory, anti-leishmania, antimitotic, antiviral. Chemically, chalcones consist of open-chain flavonoids in which the two aromatic rings are joined by a three-carbon α,β-unsaturated carbonyl system. The wide action spectrum has attracted our attention to synthesize, crystallize and characterize the dimethoxy-chalcone C18H18O3. Aiming to understand the process of crystal lattice stabilization, a combination of technique has been used including X-ray diffraction, infrared spectroscopy and computational molecular modeling. The theoretical calculations were carried out by the density functional method (DFT) with the M06-2X functional, with the 6-311+G(d,p) basis set. The vibrational wavenumbers were calculated and scaled values were compared with experimental FT-IR spectrum. The intermolecular interactions are quantified and intercontacts in the crystal structure are analyzed using Hirshfeld surfaces. Bond distances and angles described by the X-ray diffraction and theoretical calculation are very similar. The C-H….O contacts contributing to assemble the supra molecular architecture are also responsible for the molecular structure assembly.