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- Title
Chemische Bindungen experimentell sichtbar machen.
- Authors
Herbst‐Irmer, Regine; Irmer, Erhard
- Abstract
X‐ray diffraction data of high resolution release information about bonding electron density using the multipole model. Nucleophilic and electrophilic centres of a molecule become visible with the graphical representation of the electrostatic potential. The Quantum Theory of Atoms in Molecules method (QTAIM) enables the calculation of atomic charges, the characterization of bonds and the visualisation of bonding electron pairs and lone pairs. The concept will be explained with the two example structures benzene and oxalic acid dihydrate.
- Subjects
ATOMS in molecules theory; ELECTRIC potential; NONBONDING electron pairs; ELECTRON pairs; ELECTRON density
- Publication
Chemkon - Chemie Konkret, 2020, Vol 27, Issue 6, p275
- ISSN
0944-5846
- Publication type
Article
- DOI
10.1002/ckon.202080601