Banca de DEFESA: Matheus de Souza Lucena Trindade

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
STUDENT : Matheus de Souza Lucena Trindade
DATE: 18/12/2023
TIME: 14:20
LOCAL: Auditório do IF
TITLE:

Isotopic "catalysts" and anti-Arrhenius behaviors in chiral transitions of non-covalent complexes.

KEY WORDS:

Hydrogen Peroxide, Muonium, Noble Gases, Transition-state Theory, Chirality.

PAGES: 63
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

This study reports on the isotopic effect controlling the conformation rearrangement rates, as a function of the temperature, of isolated hydrogen peroxide (H2O2), the simplest chiral molecule exhibiting enantiomeric configurations, and of the same molecule in weakly bound complexes formed with noble gases (He, Ne, Ar, Kr, Xe, and Rn), as both H atoms are replaced by the muonium (the lightest isotope of the hydrogen atom), deuterium, and tritium (the heaviest isotopes of the hydrogen atom). The thermal chiral rate calculations, with and without tunneling corrections, were performed exploiting the theory of transition state by using geometries, energies, and frequencies of relevance calculated at MP2(full)/aug-cc-pVTZ level and with Counterpoise correction of basis set superposition error. Through this study, we understood how isotopes and noble gases affect the transition rates between chiral conformations of hydrogen peroxide. The findings indicate that muonium acts as a ”catalyst” for chiral transition, providing an important anti-Arrhenius behavior controlled by the tunneling through barriers, whereas deuterium and tritium have a preserving effect, that is their rates follow the canonical Arrhenius behavior. Furthermore, heavier noble gases significantly alter the chiral conformational rate.

COMMITTEE MEMBERS:
Externo à Instituição - ALEXANDRE NAVES DE BRITO - ICMBIO
Interno - 407633 - DAVID LIMA AZEVEDO
Presidente - 1273560 - RICARDO GARGANO
Externo à Instituição - Railson da Conceição Vasconcelos - IFB