Electronic structure of syndnones. An investigation by means of ESCA and molecular orbital calculations

Abstract

The core electron binding energies of 3-methyl- and 3-phenyl-syndone are reported together with ab initio and semiempirical molecular orbital calculations of the electronic structure of these molecules. The ab initio calculation of 3-methylsydnone yields intramolecular chemical shifts in good agreement with experiment and also provides a new description of the bonding in this molecule. A point-charge potential model is unsatisfactory in interpreting the ESCA spectrum.