Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate
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 b...
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| Format: | Article |
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Universidade Federal de Viçosa (UFV)
2024-04-01
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| Series: | The Journal of Engineering and Exact Sciences |
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| Online Access: | https://periodicos.ufv.br/jcec/article/view/18514 |
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| author | Patrícia Saraiva Vilas Boas de Almeida Vitor da Cunha Baia José Roberto da Silveira Maia Elson Santiago de Alvarenga |
| author_facet | Patrícia Saraiva Vilas Boas de Almeida Vitor da Cunha Baia José Roberto da Silveira Maia Elson Santiago de Alvarenga |
| author_sort | Patrícia Saraiva Vilas Boas de Almeida |
| collection | DOAJ |
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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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| format | Article |
| id | doaj-art-20e22f8ace7444e495da4fe608c60670 |
| institution | Kabale University |
| issn | 2527-1075 |
| language | English |
| publishDate | 2024-04-01 |
| publisher | Universidade Federal de Viçosa (UFV) |
| record_format | Article |
| series | The Journal of Engineering and Exact Sciences |
| spelling | doaj-art-20e22f8ace7444e495da4fe608c606702025-02-02T19:53:49ZengUniversidade Federal de Viçosa (UFV)The Journal of Engineering and Exact Sciences2527-10752024-04-0110310.18540/jcecvl10iss3pp18514Theoretical Approach by DFT in the characterization of the Zn(II) BenzoatePatrícia Saraiva Vilas Boas de Almeida0Vitor da Cunha Baia1José Roberto da Silveira Maia2Elson Santiago de Alvarenga3Departamento de Química, Universidade Federal de Viçosa, BrasilDepartamento de Química, Universidade Federal de Viçosa, BrasilDepartamento de Química, Universidade Federal de Viçosa, BrasilDepartamento de Química, Universidade Federal de Viçosa, Brasil 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. https://periodicos.ufv.br/jcec/article/view/18514Zinc(II)GeometrySpectroscopyDFTHartree-Fock |
| spellingShingle | Patrícia Saraiva Vilas Boas de Almeida Vitor da Cunha Baia José Roberto da Silveira Maia Elson Santiago de Alvarenga Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate The Journal of Engineering and Exact Sciences Zinc(II) Geometry Spectroscopy DFT Hartree-Fock |
| title | Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate |
| title_full | Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate |
| title_fullStr | Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate |
| title_full_unstemmed | Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate |
| title_short | Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate |
| title_sort | theoretical approach by dft in the characterization of the zn ii benzoate |
| topic | Zinc(II) Geometry Spectroscopy DFT Hartree-Fock |
| url | https://periodicos.ufv.br/jcec/article/view/18514 |
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