Models for transient anion state dynamics

• Grant number: 21/09837-7
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: December 01, 2021
• End date: September 30, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Márcio Teixeira do Nascimento Varella
• Grantee: Ely Giancoli Ferreira de Miranda
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated scholarship(s): 23/14792-8 - Electron-induced processes in 3-Bromopyruvic acid, BE.EP.DR

Abstract

The proposal addresses electron interactions with the molecules 5-nitro-2,4-dichloropyrimidine (NDP), para-benzoquinone (pBQ) and 3-bromo-pyruvic acid (BrPyr). The subject falls within one of the main research lines of the IFUSP group, namely molecular-scale process of potential biological relevance, with special interest on dissociative electron attachment to radiosensitizing compounds. The specific goals are (I) the implementation of a recently proposed technique to mitigate the Electron Spill-Out error (ESO) in QM/MM models, based on Effective Core Potentials (ECPs) to account for the interaction between the quantum (QM) and classical (MM) regions. The ESO effect on transient anion states will be investigated for pBQ molecules in liquid solution; (II) simulation of the non-adiabatic molecular dynamics for the transient anion states of BrPyr. The adaptation of on-the-fly techniques for transient states é a very recent advance, and its application to BrPyr is an important step towards biologically relevant molecules; (III) the characterization of the anion state spectrum of NDP, which has been pointed out a universal model for the elementary processes underlying the biological activity of radiosensitizers. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DE MIRANDA, ELY G. F.; CORNETTA, LUCAS M.; VARELLA, MARCIO T. DO N.. Low-Energy Electron Interactions with Resveratrol and Resorcinol: Anion States and Likely Dissociation Pathways. Journal of Physical Chemistry A, v. N/A, p. 8-pg., 2022-10-17. (20/04822-9, 21/09837-7, 21/06527-7, 20/16155-7)

ABDOUL-CARIME, H.; DE MIRANDA, E. G. F.; VARELLA, M. T. DO N.. Low-energy (0-9 eV) electron interaction with gas phase 1,3-dichlorobenzene: an experimental and theoretical study. PHYSICA SCRIPTA, v. 99, n. 12, p. 8-pg., 2024-12-01. (20/16155-7, 21/09837-7)