Comparative X-Ray and Neutron Diffraction Study of Bonding Effects in <i>s</i> -Triazine

Abstract

X-ray and neutron-diffraction data were combined for study of deviations from spherical symmetry of the atomic charge distributions in the small organic molecule s-triazine. The results indicate that density has migrated from the atomic regions into the bonds and into the nitrogen lone-pair region. Refinement procedures for x-ray data, which do not take these bonding effects into account, give parameters containing small but measurable errors.