A Theoretical Study of the Dapsone Derivatives on Methemoglobin
| Autor: | Eduardo D. Almeida, Rosivaldo S. Borges, Albérico B. F. da Silva, Marta Chagas Monteiro, Joyce K. L. Vale, Cristiane Socorro Ferraz Maia, Taysa Ribeiro Schalcher, Ednilsom Orestes |
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| Rok vydání: | 2013 |
| Předmět: |
General Chemistry
Condensed Matter Physics Methemoglobinemia medicine.disease Photochemistry Redox Methemoglobin Sulfone Computational Mathematics chemistry.chemical_compound Aniline chemistry hemic and lymphatic diseases medicine Moiety General Materials Science ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA) Electrical and Electronic Engineering Ionization energy HOMO/LUMO |
| Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| ISSN: | 1546-1955 |
| DOI: | 10.1166/jctn.2013.3165 |
| Popis: | Quantum chemical calculations at the B3LYP level of theory, together with the 6-31G ∗ basis sets, were employed to obtain electronic properties of the dapsone and related derivatives in order to study their methemoglobinemia mechanism. The electronic properties such as HOMO, LUMO, ionization potential, MEPs, and spin densities were correlated to redox properties of the compounds studied. The results show that the amine linked to the aniline moiety at the para-position is the main contributor to methemoglobin property. The sulfone moiety is responsible for the electron transition between both aniline rings. The lowest ionization potential is related with the increase of methemoglobinemia. |
| Databáze: | OpenAIRE |
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