Study of low-energy electron-induced dissociation of 1-Propanol

TL;DR

This study investigates how low-energy electrons cause fragmentation of 1-propanol, identifying specific ions formed and their energy dependencies, supported by theoretical calculations to understand dissociation pathways.

Contribution

It provides new experimental data on ion formation from 1-propanol and combines DFT calculations to elucidate dissociation mechanisms at specific energies.

Findings

Identification of four ion species and their energy peaks

Site-specific fragmentation patterns observed

DFT calculations match experimental threshold energies

Abstract

The fragmentation of 1-propanol resulting from dissociative electron attachment has been explored across an energy range of 3.5 to 16 eV. Four distinct ion species are identified: $\text{H}^{-}$, $\text{O}^{-}$, $\text{OH}^{-}$, and $\text{C}_{3}\text{H}_{7}\text{O}^{-}$. The $\text{OH}^{-}$ ion exhibited a prominent peak near 8.7 eV, along with a small hump near 5.6 eV. Complementary channels led to the formation of the $\text{H}^{-}$ and $\text{C}_{3}\text{H}_{7}\text{O}^{-}$ ions. Both these two ions exhibit a sharp peak near 6 eV and broad overlapping resonances between 7 to 12 eV. The observed ion yields of distinct dissociation fragments in this study, when compared with those from previously studied alcohols, suggest site-specific fragmentation of alcohols during dissociative electron attachment. To gain a deeper understanding of the dissociation pathways, Density Functional Theory~(DFT) calculations were conducted, revealing the threshold energies for each channel. These threshold energies aligned well with the experimental uncertainties.