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

Abstract

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.