Photoionization of stable mesoionic compounds

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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.
Original languageEnglish
Article number119807
Number of pages7
JournalJournal of Molecular Liquids
Publication statusPublished - 2022

Grant Number

  • OPA4068


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