Photoelectron spectra and electronic structure of cyanoguanidine in the gas phase and solid state

Abstract

The low-energy photoelectron spectra of gas-phase and solid-state cyanoguanidine are reported. Significant differences between the spectra for the two phases are found and are attributed to hydrogen bonding in the solid. Ab initio molecular-orbital calculations are used to provide a successful interpretation of the spectra. The previously reported core-electron ionisation energies are consistent with these calculations.