Photoelectron spectroscopy in molecular physical chemistry

I Fischer, ST Pratt - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Photoelectron spectroscopy has long been a powerful method in the toolbox of experimental
physical chemistry and molecular physics. Recent improvements in coincidence methods …

Photoelectron photoion coincidence spectroscopy provides mechanistic insights in fuel synthesis and conversion

P Hemberger, A Bodi, T Bierkandt, M Köhler… - Energy & …, 2021 - ACS Publications
Clean combustion, ie, the reduction of NOx and soot emissions, and carbon neutrality,
achieved in part by biofuel synthesis, are major milestones in the transition to a sustainable …

Photoelectron Photoion Coincidence Spectroscopy of Biradicals

I Fischer, P Hemberger - ChemPhysChem, 2023 - Wiley Online Library
The electronic structure of biradicals is characterized by the presence of two unpaired
electrons in degenerate or near‐degenerate molecular orbitals. In particular, some of the …

An experimental and computational study of the reaction between 2-methylallyl radicals and oxygen molecules: optimizing master equation parameters with trace …

TT Pekkanen, RS Timonen, SH Robertson… - Physical Chemistry …, 2022 - pubs.rsc.org
We have investigated the reaction between 2-methylallyl radicals and oxygen molecules
with experimental and computational methods. Kinetic experiments were conducted in a …

An experimental and computational study of the reaction between pent-3-en-2-yl radicals and oxygen molecules: switching from pure stabilisation to pure …

TT Pekkanen, L Valkai, SP Joshi, G Lendvay… - Faraday …, 2022 - pubs.rsc.org
We have used laser-photolysis–photoionization mass spectrometry, quantum chemical
calculations, and master equation simulations to investigate the kinetics of the reaction …

A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1

N Lokachari, G Kukkadapu, H Song, G Vanhove… - Combustion and …, 2023 - Elsevier
Di-isobutylene has received significant attention as a promising fuel blendstock, as it can be
synthesized via biological routes and is a short-listed molecule from the Co-Optima initiative …

The gas-phase infrared spectra of the 2-methylallyl radical and its high-temperature reaction products

T Preitschopf, F Hirsch, AK Lemmens… - Physical Chemistry …, 2022 - pubs.rsc.org
The resonance-stabilized 2-methylallyl radical, 2-MA, is considered as a possible
intermediate in the formation of polycyclic aromatic hydrocarbons (PAHs) in combustion …

UV photolysis of oxalyl chloride: ClCO radical decomposition and direct Cl 2 \rmCl_2\rm formation pathways

M Stuhr, S Hesse, N Faßheber… - … Journal of Chemical …, 2024 - Wiley Online Library
Abstract Oxalyl chloride,(ClCO) 2 (ClCO)_2, is widely used as a photolytic source of Cl
atoms in reaction kinetics studies.(ClCO) 2 (ClCO)_2 photolysis is typically assumed to …

Threshold photoelectron spectroscopy of trimethylborane and its pyrolysis products

D Schleier, M Gerlach, D Schaffner… - Physical Chemistry …, 2023 - pubs.rsc.org
Trimethylborane (TMB) and its chemistry upon pyrolysis have been investigated by
threshold photoelectron spectroscopy. TMB shows an unstructured spectrum and its …

[PDF][PDF] An Experimental and Computational Study of the Reaction Between 2-Methylallyl Radicals and Oxygen Molecules: Testing Trace Fitting to Optimize Master …

T Pekkanen, R Timonen… - Physical Chemistry …, 2023 - researchportal.helsinki.fi
A new feature was recently implemented in the MESMER program, a master equation code,
which permits the user to directly use to experimental kinetic traces in parameter …