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Linear correlation of vertical ionization energies and partial charges on acetaldehyde and methyl formate radicals in various solvents

Linear correlation of vertical ionization energies and partial charges on acetaldehyde and methyl formate radicals in various solvents

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Lam, Kevin ORCID: 0000-0003-1481-9212 (2020) Linear correlation of vertical ionization energies and partial charges on acetaldehyde and methyl formate radicals in various solvents. Chemical Physics Letters, 746:137311. ISSN 0009-2614 (doi:https://doi.org/10.1016/j.cplett.2020.137311)

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Abstract

We have studied the vertical ionisation energy (IE) and the partial charge on the carbonyl carbon atom of acetaldehyde and methyl formate radicals, in various solvents (i.e. cyclohexane, benzene, methanol, ethanol, DMSO, water, acetonitrile, THF, chloroform). We find a linear correlation between the IE and the partial charge on the carbonyle carbon of these radicals. This suggests that there is a small solvent effect on the rate of radical to carbocation formation for radicals such as acetaldehyde and methyl formate radicals, which can be explained on a simplified point charge model following Coulomb's law.

Item Type: Article
Uncontrolled Keywords: DFT, acetaldehyde radical, methyl formate radical, solvent effect, ionisation energy
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Faculty / Department / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > School of Science (SCI)
Last Modified: 05 Mar 2021 01:38
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
Selected for GREAT 2019: None
Selected for REF2021: None
URI: http://gala.gre.ac.uk/id/eprint/27315

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