Comment on "on the electron affinity of nitromethane (CH 3NO2)"

Bull, James ORCID:, MacLagan, Robert G. A. R. and Harland, Peter W. (2010) Comment on "on the electron affinity of nitromethane (CH 3NO2)". Journal of Physical Chemistry A, 114 (30). 8018–8019. ISSN 1089-5639

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Nitrogen dioxide, NO2, being a stable free radical is a reactive gaseous species that is well-known as an anthropogenic pollutant; it is the major initiator of photochemical smog in the troposphere and is an ozone-depleting agent in the stratosphere.(1) Recently, following the successful multireference ab initio determination of an accurate value for the adiabatic electron affinity (AEA) of nitromethane, CH3NO2,(2) it has come to our attention that a similar high-level multiconfigurational convergence of theory and experiment has not been reported for NO2. The previous CH3NO2 study utilizing the N-state multiconfigurational quasi-degenerate perturbation theory of second order method, NS-MCQDPT,(3) showed that for CH3NO2 electron capture is dominated by the -NO2 group, and the level of theory in that study should also apply to gas-phase NO2.

Item Type: Article
Faculty \ School: Faculty of Science > School of Chemistry
UEA Research Groups: Faculty of Science > Research Groups > Chemistry of Light and Energy
Faculty of Science > Research Groups > Centre for Photonics and Quantum Science
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Depositing User: LivePure Connector
Date Deposited: 17 Jul 2020 23:47
Last Modified: 09 Feb 2023 13:48
DOI: 10.1021/jp103773v

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