Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate

• Autor(a) principal: Almeida, Patrícia Saraiva Vilas Boas de
• Data de Publicação: 2024
• Outros Autores: Baia, Vitor da Cunha, Maia, José Roberto da Silveira, Alvarenga, Elson Santiago de
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: The Journal of Engineering and Exact Sciences
• Texto Completo: https://periodicos.ufv.br/jcec/article/view/18514
• topic: Zinc(II); Geometry; Spectroscopy; DFT; Hartree-Fock; Zinco(II). Geometria. Espectroscopia. DFT. Hartree-Fock.

The condensation reaction between aminoguanidine bicarbonate and benzoic acid produced 1,2,4-triazole which, after reaction with zinc(II) chloride, led to the formation of a complex, Zn(II)-1,2,4-triazole. This complex decomposes into chloroform leading to the formation of a by-product identified by multinuclear NMR (13C and 1H) as zinc(II) benzoate. Subsequently, a theoretical study, using the Hartree-Fock and DFT methods, was applied to validate zinc(II) benzoate as a byproduct of decomposition through the calculation of the magnetic shielding tensor (NMR), as well as to address some structural characteristics of this compound since zinc compounds present a variety of geometric arrangements and coordination numbers. The theoretical result showed that Zn(II) benzoate is the by-product of the reaction and that it dimerizes in chloroform solution.