| Texto completo | |
| Autor(es): |
de Miranda, Ely G. F.
;
Cornetta, Lucas M.
;
Varella, Marcio T. do N.
Número total de Autores: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry A; v. N/A, p. 8-pg., 2022-10-17. |
| Resumo | |
We report a computational study of the anion states of the resveratrol (RV) and resorcinol (RS) molecules, also investigating dissociative electron attachment (DEA) pathways. RV has well-known beneficial effects in human health, and its antioxidant activity was previously associated with DEA reactions producing H2. Our calculations indicate a valence bound state ( 1*) and four resonances (2* to 5*) for that system. While the computed thermodynamic thresholds are compatible with DEA reactions producing H2 at 0 eV, the well-known mechanism involving vibrational Feshbach resonances built on a dipole bound state should not be present in RV. Our results suggest that the shallow 1* valence bound state is expected to account for H2 elimination, probably involving 1*/ *OH couplings along the vibration dynamics. The RS molecule is also an oxidant and a subunit of RV. Because two close-lying hydroxyl groups are found in the RS moiety, the H2-elimination reaction in RV should take place at the RS site. Our calculations point out a correspondence between the anion states of RV and RS and even between the thresholds. Nevertheless, the absence of bound anion states in RS, indicated by our calculations, is expected to suppress the H2-formation channel at 0 eV. One is led to conclude that the ethene and phenol subunits in RV stabilize the 1* state, thus switching on the DEA mechanism producing H2. (AU) | |
| Processo FAPESP: | 20/04822-9 - Quebrando a complexidade da matéria usando espalhamento inelástico ressonante de raios-x: o papel de diferentes confôrmeros e suas respectivas dinâmicas nucleares |
| Beneficiário: | Lucas Medeiros Cornetta |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| Processo FAPESP: | 21/09837-7 - Modelos para dinâmica de ânions transientes |
| Beneficiário: | Ely Giancoli Ferreira de Miranda |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |
| Processo FAPESP: | 21/06527-7 - Quebrando a complexidade da matéria com espalhamento ressonante inelástico de raios-X: desenvolvimento teórico e computacional |
| Beneficiário: | Lucas Medeiros Cornetta |
| Modalidade de apoio: | Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado |
| Processo FAPESP: | 20/16155-7 - Modelos moleculares para ciências positrônica, biológica e de materiais |
| Beneficiário: | Márcio Teixeira do Nascimento Varella |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |