Transient Anion States of Chiral Molecules

• Autor(a) principal: Costa, Julio Cesar Ruivo
• Data de Publicação: 2022
• Tipo de documento: Tese
• Idioma: eng
• Título da fonte: Biblioteca Digital de Teses e Dissertações da USP
• Texto Completo: https://www.teses.usp.br/teses/disponiveis/43/43134/tde-24032022-102725/
• topic: assimetria; asymmetry; chiral sensitivity; chirality; dissociação; dissociation; electron scattering; espalhamento de elétrons; halocamphor; halocânforas; polarização; quiralidade; sensibilidade quiral; spin-polarization

We present a study of anionic states of halocamphor molecules, in which we characterize mechanisms that should produce electron circular dichroism by chiral molecules. We evaluate the electronic cross section for elastic scattering for the 3-bromocamphor, the 3-iodocamphor and the 10-iodocamphor. The results show resonances that give rise to well known spin polarized electron transmission and dissociation asymmetries, which have been observed experimentally but not fully understood. We also presented a developed model for the electron scattering problem accounting for the spin-orbit interaction. We predicted the transmission and dissociation asymmetries for the halocamphor molecules, obtaining consistent results. We show that the resonance energy, the lifetime, the occupied orbital character, and the potential energy surface topology are fundamental ingredients in the halocamphor chiral sensitivity. This study is an important contribution towards understanding the chiral selectivity in the biomolecules, an interesting problem for the scientific community.