Ionization of molecular aggregates of biological relevance

• Grant number: 23/11043-4
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2024
• End date: January 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Gabriel Luiz Cruz de Souza
• Grantee: Gabriel Luiz Cruz de Souza
• Host Institution: Centro de Ciências da Natureza (CCN). Universidade Federal de São Carlos (UFSCAR). Campus de Lagoa do Sino. Buri , SP, Brazil
• Associated researchers: Kirk Arnold Peterson ; Victor Augusto Santana da Mata

Abstract

In this proposal, we will probe the ionization potentials (IPs) for all the respective valence shells of a series of small molecular aggregates (dimers, trimers and tetramers) of small compounds related to biological issues, such as organic systems containing carboxylic acid derivatives and aldehydes as well as nitrogen-containing complexes used as biological markers. One of the motivations for the development of this project is associated with the fact that these chemical species play important roles in various structural and functional aspects of macromolecules, with many of these functions being associated with mechanisms involving electron transferring. In addition, the knowledge of the IPs (which cannot be obtained experimentally for the molecular complexes and will be determined at high accuracy) is essential to enable the development of future investigations involving the modeling of processes induced by the interaction of aggregates with radiation (for example, the determination of photoionization cross sections), which are of current interest to several research groups working in areas such as Theoretical Chemistry or Atomic and Molecular Physics.The IPs will be determined using the Feller-Peterson-Dixon (FPD) composite method, which will be employed in combination with electronic structure calculations at the "coupled-cluster" theory level, using large correlation-consistent basis sets, extrapolation to the complete basis set (CBS) limit, and consideration of core-valence correlation effects. (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)

SOARES, IURI N.; PETERSON, KIRK A.; DE SOUZA, GABRIEL L. C.. Probing Antioxidant-Related Properties for Phenolic Compounds. Journal of Physical Chemistry A, v. 128, n. 14, p. 10-pg., 2024-03-27. (23/11043-4)

DE SOUZA, GABRIEL L. C.; PETERSON, KIRK A.. Exploring ground-state and ionization potentials of the H₂CO⋯HNO dimers. Physical Chemistry Chemical Physics, v. 27, n. 7, p. 7-pg., 2025-01-20. (23/11043-4)