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Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density (Articolo in rivista)
- Type
- Label
- Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density (Articolo in rivista) (literal)
- Anno
- 2000-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1107/S0108767300001628 (literal)
- Alternative label
Volkov A., Gatti C., Y. Abramov Y., Coppens P. (2000)
Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density
in Acta crystallographica. Section A, Foundations of crystallography; Blackwell Publishing, Oxford (Regno Unito); IUCr, International union of crystallography, Chester (Regno Unito)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Volkov A., Gatti C., Y. Abramov Y., Coppens P. (literal)
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- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- 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
- Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density (literal)
- Abstract
- The atoms in molecules (AIM) theory may be used to derive atomic charges,
atomic volumes and molecular dipole moments from the charge density. The
theory is applied to theoretical periodic Hartree±Fock (PHF), density-functional
(DFT) and experimental X-ray densities of p-nitroaniline using the program
TOPOND and a newly developed program, TOPXD, for topological analysis of
densities described by the Coppens±Hansen multipole formalism. Results show
that, like dipole moments derived directly from the multipole re®nement, AIMderived
atomic and molecular moments are dependent on the multipole model
used. As expected, large differences are found between charges derived from
the monopole parameters and those from AIM analysis of the experimental
model density. Differences between the ?0-restricted multipole model (KRMM)
and the unrestricted multipole model (UMM) results are preserved in the AIM
analysis. The enhancement of the molecular dipole moment of p-nitroaniline in
the solid state is con®rmed by both experiment and theory but the experimental
dipole moment is in much better agreement with theoretical periodic Hartree±
Fock and, especially, periodic DFT (PDFT) data when KRMM is used in the
re®nement. The AIM analysis allows a rigorous de®nition of the charges of the
atoms in molecules and provides a realistic basis for comparison between
molecules and between experiment and theory. (literal)
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