| Full text | |
| Author(s): |
Freitas, Adilson A.
;
Shimizu, Karina
;
Dias, Luis G.
;
Quina, Frank H.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | ARKIVOC; v. N/A, p. 30-pg., 2020-01-01. |
| Abstract | |
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) | |
| FAPESP's process: | 17/03204-7 - Development and application of coarse-graining force field in self-assembled systems |
| Grantee: | Luis Gustavo Dias |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 13/08166-5 - Interfacial chemistry: drugs, peptides and ezymes interactions with membrane models |
| Grantee: | Iolanda Midea Cuccovia |
| Support Opportunities: | Research Projects - Thematic Grants |