| Texto completo | |
| Autor(es): |
Freitas, Adilson A.
;
Shimizu, Karina
;
Dias, Luis G.
;
Quina, Frank H.
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | ARKIVOC; v. N/A, p. 30-pg., 2020-01-01. |
| Resumo | |
Synthetic flavylium salts and natural anthocyanins undergo hydration by water at physiological pHs, fading out the color. Equilibrium constants of hydration (K-h), tautomerization (K-t) and isomerization (K-i) of 21 substituted flavylium salts were rationalized based on molecular properties calculated by density functional theory (DFT). The good correlations between core-electron binding energies and equilibrium constants revealed an intricate balance of the substitution pattern on the stabilization of AH(+) and neutral species, indicating that the apparent pK(ap) follows a non-linear relationship with Hammett substituent constants. [GRAPHICS] . (AU) | |
| Processo FAPESP: | 17/03204-7 - Desenvolvimento e aplicação de campo de força coarse-graining em sistemas auto-organizados |
| Beneficiário: | Luis Gustavo Dias |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 13/08166-5 - Química em interfaces: interações de fármacos, peptídios e enzimas com membranas modelos |
| Beneficiário: | Iolanda Midea Cuccovia |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |