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...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Universidade Federal de Viçosa (UFV)
2024-04-01
|
| Series: | The Journal of Engineering and Exact Sciences |
| Subjects: | |
| Online Access: | https://periodicos.ufv.br/jcec/article/view/18514 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | 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.
|
|---|---|
| ISSN: | 2527-1075 |