SUMMARYTriple-zeta basis sets with two polarization functions are used to calculate the electronic properties of ten mesoionic compounds each in three forms, cis isomer, trans isomer and exocyclic monoprotonated salt. The 13 C and 15 N chemical shifts are calculated using the GIAO-CHF procedure. Good correlations are found between the calculated and observed NMR data, structures and available dipole moments.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.