X-Ray Molecular Orbital Analysis of Diformohydrazide

Abstract

Recent development of the X-ray analysis of electron densities has made it possible to get atomic orbitals with the least-squares method incorporating orthonormal relationships between atomic orbitals. It has been applied to several transition metal complexes. The method can also be applied to the X-ray analysis of molecular orbitals. In this analysis the scattering from the two-center electrons play an important role. Their contribution to structure factors of difor-mohydrazide is calculated and are shown to be significant enough for molecular orbitals to be determined by the analysis. Several other problems concerning with the X-ray analysis of molecular orbitals are also discussed.