Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate
DOI:
https://doi.org/10.18540/jcecvl10iss3pp18514Palabras clave:
Zinc(II), Geometry, Spectroscopy, DFT, Hartree-FockResumen
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.
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Derechos de autor 2024 The Journal of Engineering and Exact Sciences
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