title: Estimation of dissociation energy in donor-acceptor complex AuCl x PPh3 via topological analysis of the experimental electron density distribution function.
abstract: 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.
authors.forename: Alexandra O
authors.initials: AO
authors.lastname: Borissova
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Korlyukov
authors.forename: Mikhail Yu
authors.initials: MY
authors.lastname: Antipin
authors.forename: Konstantin A
authors.initials: KA
authors.lastname: Lyssenko
mesh_terms: D018360:Crystallography, X-Ray; D004583:Electrons; D017612:Gold Compounds / Q000737:chemistry*; D010758:Phosphorus / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D017612:Gold Compounds; C038016:gold chloride; D010758:Phosphorus