Estimation of dissociation energy in donor-acceptor complex AuCl x 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.
Borissova
Alexandra O
AO
Korlyukov
Alexander A
AA
Antipin
Mikhail Yu
MY
Lyssenko
Konstantin A
KA
D018360:Crystallography, X-Ray; D004583:Electrons; D017612:Gold Compounds / Q000737:chemistry*; D010758:Phosphorus / Q000737:chemistry*; D011789:Quantum Theory
D017612:Gold Compounds; C038016:gold chloride; D010758:Phosphorus