Hydrogen bond studies. 77. Electron density distribution in α-glycine: X-N difference Fourier synthesis vs ab initio calculations

Accurate x-ray and neutron diffraction data have been combined to study the electron density distribution in the simplest amino acid, α-glycine. Ab initio electron density calculations have also been made using an MO-LCAO SCF approach employing a Gaussian basis set of ``double-ζ'' type. Highly satisfactory qualitative agreement is found.