Photoionization of stable mesoionic compounds

Photoelectron spectra, electronic structure, reactivity. [Display omitted] •Electronic structures of three mesoionic compounds.•Simulated UV photoelectron spectra of mesoionics in the gas phase.•Relationship between the electronic structures and reactivity of mesoionics. The electronic structures an...

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Bibliographic Details
Published in:Journal of molecular liquids 2022-10, Vol.363, p.119807, Article 119807
Main Author: Novak, Igor
Format: Article
Language:English
Subjects:
Electronic structure
Electrophilicities
Mesoionics
Photoelectron spectra
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Summary:Photoelectron spectra, electronic structure, reactivity. [Display omitted] •Electronic structures of three mesoionic compounds.•Simulated UV photoelectron spectra of mesoionics in the gas phase.•Relationship between the electronic structures and reactivity of mesoionics. The electronic structures and valence ionizations of three mesoionic compounds: 3-methylsydnone, 3-phenylsydnone and 3-methyl-2-phenyl-1,3,4-thiadiazole-5-thione have been studied using high-level ab initio methods: electron-propagator theory (EPT) and coupled cluster method (IP-EOM-CCSD). We discuss the influence of valence electronic structure on chemical reactivity using global and local electrophilicity indices. We also discuss (non)aromatic character of the studied molecules using information pertaining to photoelectron spectra.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2022.119807