Photoionization of poly-nitrosobenzenes

[Display omitted] •Electronic structures of poly-nitrosobenzenes.•Simulated UV photoelectron spectra of poly-nitrosobenzenes in the gas phase.•Relationship between the electronic structures and reactivity of poly-nitrosobenzenes. The electronic structures and valence ionizations of seven nitrosobenz...

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Bibliographic Details
Published in:Journal of photochemistry and photobiology. A, Chemistry. Chemistry., 2023-03, Vol.436, p.114360, Article 114360
Main Author: Novak, Igor
Format: Article
Language:English
Subjects:
Dimerization
Electronic structure
Nitrosobenzenes
Photoelectron spectra
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Summary:[Display omitted] •Electronic structures of poly-nitrosobenzenes.•Simulated UV photoelectron spectra of poly-nitrosobenzenes in the gas phase.•Relationship between the electronic structures and reactivity of poly-nitrosobenzenes. The electronic structures and valence ionizations of seven nitrosobenzene derivatives have been studied using high-level ab initio methods: electron-propagator theory (EPT) and complete active space self-consistent field method/N-electron valence state perturbation theory (CASSCF/NEVPT2). We describe the valence electronic structure as dependent on the number and position of nitroso substituents. We also discuss the electronic structures of azodioxide geometric isomers and their monomers in connection with photodissociation and dimerization reactions.
ISSN:1010-6030
1873-2666
DOI:10.1016/j.jphotochem.2022.114360