Experimental and Theoretical Study on Electron Ionization and Fragmentation of Propylene Oxide─the First Chiral Molecule Detected in the Interstellar Medium.

Propylene oxide, CHCHOCH, is the first chiral molecule detected in space and the third C3 oxide detected toward the Sagittarius B2 (Sgr B2 (N)) molecular cloud, the others being propanal, CHCHCHO, and acetone, (CH)CO. With homochirality being ubiquitous in the building blocks of living matter, the formation and decay paths of propylene oxide in space are of specific interest. Motivated by the significant role of photo- and secondary electrons in astrochemistry, we have studied electron ionization and fragmentation of propylene oxide.

Electron ionization induced fragmentation pathways of trichloroanisole.

Trichloroanisole (TCA) is one of the most significant contaminants in cork stoppers. The presence of TCA leads to an unpleasant odor known as "cork taint", resulting in high economic losses for the cork and wine industries. Hence, the detection, quantification, and characterization of TCA are essential to address this concern.

Symmetry breaking in core-valence double ionisation of allene.

Conventional electron spectroscopy is an established one-electron-at-the-time method for revealing the electronic structure and dynamics of either valence or inner shell ionized systems. By combining an electron-electron coincidence technique with the use of soft X-radiation we have measured a double ionisation spectrum of the allene molecule in which one electron is removed from a C1s core orbital and one from a valence orbital, well beyond Siegbahns Electron-Spectroscopy-for-Chemical-Analysis method. This core-valence double ionisation spectrum shows the effect of symmetry breaking in an extraordinary way, when the core electron is ejected from one of the two outer carbon atoms.

Low-Energy Electron Interactions with Resveratrol and Resorcinol: Anion States and Likely Dissociation Pathways.

We report a computational study of the anion states of the resveratrol (RV) and resorcinol (RS) molecules, also investigating dissociative electron attachment (DEA) pathways. RV has well-known beneficial effects in human health, and its antioxidant activity was previously associated with DEA reactions producing H. Our calculations indicate a valence bound state and four resonances ( to ) for that system.

Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces.

Electron induced dissociation reactions are relevant to many fields, ranging from prebiotic chemistry to cancer treatments. However, the simulation of dissociation electron attachment (DEA) dynamics is very challenging because the auto-ionization widths of the transient negative ions must be accounted for. We propose an adaptation of the multiple spawning (AIMS) method for complex-valued potential energy surfaces, along the lines of recent developments based on surface hopping dynamics.

Electron Driven Reactions in Tetrafluoroethane: Positive and Negative Ion Formation.

In the search for alternatives to chlorine-containing gases, tetrafluoroethane, CFCHF (R134a), a widely used refrigerant gas, has been recognized as a promising substitute for dichlorodifluoromethane, CClF (R12). When R12 is replaced by R134a, the global warming potential drops from 8100 to 1430, the ozone depletion potential changes from 1 to 0, and the atmospheric lifetime decreases from 100 to 14 years. Electron interactions in the gas phase play a fundamental role in the atmospheric sciences.