| Full text | |
| Author(s): |
de Miranda, Ely G. F.
;
Cornetta, Lucas M.
;
Varella, Marcio T. do N.
Total Authors: 3
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry A; v. N/A, p. 8-pg., 2022-10-17. |
| Abstract | |
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) | |
| FAPESP's process: | 20/04822-9 - Breaking matter complexity with resonant inelastic x-ray scattering: the role of different conformers and their respective nuclear dynamics |
| Grantee: | Lucas Medeiros Cornetta |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 21/09837-7 - Models for transient anion state dynamics |
| Grantee: | Ely Giancoli Ferreira de Miranda |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 21/06527-7 - Breaking matter complexity with resonant inelastic X-ray scattering: theory and computational development |
| Grantee: | Lucas Medeiros Cornetta |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |
| FAPESP's process: | 20/16155-7 - Molecular models for positronic, biological e materials sciences |
| Grantee: | Márcio Teixeira do Nascimento Varella |
| Support Opportunities: | Regular Research Grants |