Characterization and Activity of CH₃OOH and CH₃CH₂OOH Study on a Photoelectron Spectroscopy

Abstract

The ionization energies of MHP (CH 3 OOH) and EHP (CH 3 CH 2 OOH) have been determined by HeI photoelectron spectroscopy (PES) measurement and both Gaussian-2 (G2) calculation and Hartree-Fock (HF) method on the basis of Koopmans theorem at 6-311＋G* basis set level for the first time. The assignment and characterization of PE spectra of MHP and EHP were also supported by the G2 and HF calculations. The first ionization energies of MHP and EHP are 9.87 and 9.65 eV, respectively. Higher solubility of EHP in the atmosphere was attributed to their lower ionization energy values.

Thermochemistry of the smallest QOOH radical from the roaming fragmentation of energy selected methyl hydroperoxide ions

“…82 ± 0.03 eV, in good agreement with the 9.87 eV by Yi-Min et al12 The other conformer of CH300H+ is 0.30 eV higher in energy and differs in the dihedral angle of the O-OH hindered rotor. As also suggested by the experiments, we found that CH300H+ can undergo the following simple bond scission reactions: the following section, we discuss the key properties of each channel, while more details and figures are provided in the SI-2 part of the Supporting Information.…”

Theoretical study on the kinetics of OH radical reactions with CH3OOH and CH3CH2OOH

“…Concentrations of these organic peroxides in the atmosphere depend not only on their sources, but also on their chemical conversions, which determine their sinks. To date, a number of studies on the atmospheric chemical reactions of MHP and EHP have been carried out 5–21…”