Abstract
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.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
