In:
CHEMKON, Wiley, Vol. 27, No. 6 ( 2020-10), p. 275-281
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.
Type of Medium:
Online Resource
ISSN:
0944-5846
,
1521-3730
DOI:
10.1002/ckon.202000015
Language:
English
Publisher:
Wiley
Publication Date:
2020
detail.hit.zdb_id:
1186051-0
detail.hit.zdb_id:
2080352-7
SSG:
5,3
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