Estimation of Dissociation Energy in Donor−Acceptor Complex AuCl·PPh₃ via Topological Analysis of the Experimental Electron Density Distribution Function

The high-resolution X-ray diffraction analysis and plane-wave density functional theory were applied to the investigation of charge density distribution in the donor−acceptor complex of AuCl with PPh3. The approach allows us to estimate the atomic charges, the charge transfer, the energy of weak interactions (Au···H, Au···C, H···Cl, etc.), and Au−P bond energy directly from the experimental data.