Estimation of the energy of coordination K-O bonds in a potassium hydrophthalate crystal on the basis of electron-density distribution analysis

Journal Article · Sat Mar 15 00:00:00 EDT 2008 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774508020053· OSTI ID:22054332

Lyssenko, K A; Antipin, M Yu ^[1]

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1. Russian Academy of Sciences, Nesmeyanov Institute of Organoelement Compounds (Russian Federation)

Detailed study of the nature of weak coordination K-O interactions and strong O-H{center_dot}{center_dot}{center_dot}O hydrogen bonds and estimation of their energy in a potassium hydrophthalate crystal have been performed on the basis of the topological analysis of the electron density distribution function, obtained from precise X-ray diffraction study at 100 K (R1 = 0.0110), within Bader's 'Atoms in Molecule' theory. It is shown that the charge transfer accompanying the formation of cation{center_dot}{center_dot}{center_dot}anion associates in the crystal is only 0.05 e.

• OSTI ID: 22054332
• Journal Information: Crystallography Reports, Vol. 53, Issue 2; Other Information: Copyright (c) 2008 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTALS
DISTRIBUTION
DISTRIBUTION FUNCTIONS
ELECTRON DENSITY
INTERACTIONS
PHTHALATES
POTASSIUM COMPOUNDS
TOPOLOGY
X-RAY DIFFRACTION