Electron Densities in Neuroleptics by X-ray Photoelectron Spectroscopy, 13C Nuclear Magnetic Resonance, and Quantum Calculations on Model Compounds

Nitrogen is electron binding energies of a series of neuroleptics in the solid state have been obtained by X-ray photoelectron spectroscopy. The 13 C NMR data give a good correlation between the charges on the carbonyl carbons and the corresponding chemical shifts, thereby providing evidence for the internal consistency of the CNDO/2 (complete neglect of differential overlap) charge densities obtained for the N -ethyl analogues. An analogy between X-ray photoelectron spectroscopic results in the gas phase and in the solid state suggests that the nitrogen 1 s shifts measured in the solid state can be related to the proton affinity of amines.