| Revue: | Quimica nova |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000198548 |
| ISSN: | 0100-4042 |
| Autores: | Sant'Anna, Carlos Mauricio1 Souza, Vivian Passos de https://biblat.unam.mx/fr/frecuencias/autor1 |
| Instituciones: | 1Universidade Federal Rural do Rio de Janeiro, Departamento de Quimica, Seropedica, Rio de Janeiro. Brasil 2Universidade Federal do Rio de Janeiro, Departamento de Farmacos, Rio de Janeiro. Brasil |
| Año: | 2001 |
| Periodo: | Sep-Oct |
| Volumen: | 24 |
| Número: | 5 |
| Paginación: | 583-587 |
| País: | Brasil |
| Idioma: | Portugués |
| Tipo de documento: | Artículo |
| Enfoque: | Teórico |
| Resumen en inglés | Open chain hydroxamic acid (Hx) can exist as Z and E diastereomers of two tautomers, hydroxamic acid and hydroximic acid. The conformational stability of the formohydroxamic acid isomers evaluated by PM3 compared better to ab initio results from the literature than AM1 results. Structural data of the cyclic Hx 2,4-dihydroxy-7-metoxy-2H-1,4-benzoxazin-3(4 H)-one (DIMBOA) obtained by both semiempirical methods compared well to ab initio results. pKa data from the literature for derivatives of the aldolic isomer of DIMBOA were compared to the stability of the anions resulting from the loss of protons of their phenol and hydroxamic acid groups, determined as the difference in heat of formation between anionic and neutral forms, calculated by AM1 and PM3 methods. Good correlations between theoretical and experimental data were obtained for both semiempirical methods |
| Disciplinas: | Química, Física y astronomía |
| Palabras clave: | Fisicoquímica y química teórica, Física atómica y molecular, Acidos hidroxámicos, Tautomería, Estudio semiempírico, Isómeros, Ecuación de Schrodinger |
| Keyword: | Chemistry, Physics and astronomy, Physical and theoretical chemistry, Atomic and molecular physics, Hydroxamic acids, Tautomery, Semiempirical study, Isomers, Schrodinger equation |
| Texte intégral: | Texto completo (Ver HTML) |
