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On the origin of topological differences between experimental and theoretical crystal charge densities (Articolo in rivista)
- Type
- Label
- On the origin of topological differences between experimental and theoretical crystal charge densities (Articolo in rivista) (literal)
- Anno
- 2000-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1107/S0108767300003202 (literal)
- Alternative label
Volkov A., Abramov Y., Coppens P., Gatti C. (2000)
On the origin of topological differences between experimental and theoretical crystal charge densities
in Acta crystallographica. Section A, Foundations of crystallography
(literal)
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- Volkov A., Abramov Y., Coppens P., Gatti C. (literal)
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- Rivista
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- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Anatoliy Volkov,a Yuriy Abramov, a Philip Coppensa* and Carlo Gatti b
a) Department of Chemistry, State University of New York at Buffalo, Buffalo, NY 14260-3000, USA,
and
b) Centro CNR-CSRSRC, Department of Physical Chemistry and Electrochemistry, University of
Milano, via Golgi 19, 20133 Milano, Italy. (literal)
- Titolo
- On the origin of topological differences between experimental and theoretical crystal charge densities (literal)
- Abstract
- Topological analysis of experimental and theoretical (molecular and crystal)
electron densities of p-nitroaniline and p-amino-p0-nitrobiphenyl reveals
considerable discrepancies between experiment and theory for the bond critical
points properties. Particularly large differences occur for the positive curvature
along the bond path (?3). The differences become somewhat smaller when more
extended basis sets and correlation effects are introduced in the theoretical
calculations. The effect of the crystal matrix on the properties of bond critical
points is evaluated for the p-nitroaniline molecule using the 6-21G** and
6-31G** basis sets. The differences between the isolated molecule and the
molecule in the crystal are too small to explain the quantitative disagreement
between the theoretical and experimental topologies reported in the literature
and found in the current study. For most bonds, the observed changes in the
properties of the electron density agree well for both basis sets but some
discrepancies are found for changes in ?3 for NÐH and aromatic CÐC bonds.
When the theoretical densities are projected into the multipole density functions
through re®nement of the theoretical structure factors, the topological
properties change and differences between theory and experiment are reduced.
The main origin of the observed discrepancies is attributed to the nature of the
radial functions in the experimental multipole model. (literal)
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