Charge distribution as a tool to investigate structural details. IV. A new route to heteroligand polyhedra

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
Massimo Nespolo

Abstract

A new route to apply the charge distribution (CHARDI) method to structures based on heteroligand coordination polyhedra is presented. The previous algorithm used scale factors computed in an iterative way based on the assumption (which turned out to be not always correct) that a real over-under bonding effect affects mainly the anionic charges of each single anion, without grossly modifying the total charge of each type of anion. The new, more general approach is not based on any a priori assumption but treats separately the homoligand sub-polyhedra and attributes to each type of atom a fraction of the charge of the atom coordinated to it, computed in a self-consistent iterative way. The distinction between the bonding and non-bonding contact is also redefined in terms of the mean fictive ionic radii (MEFIR), without the need of an empirical parameter, used in the previous algorithm. CHARDI equations are generalized in terms of the new approach and a series of examples is presented.

References

Aug 6, 2000·Acta Crystallographica. Section B, Structural Science·M NespoloH Ohashi
Aug 16, 2000·Acta Crystallographica. Section B, Structural Science·F Mohri
Aug 1, 2014·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Ferdinando Bosi
Oct 3, 2014·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Ferdinando Bosi
Oct 3, 2015·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Olivier Charles Gagné, Frank Christopher Hawthorne

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Citations

Jul 5, 2016·Acta Crystallographica. Section E, Crystallographic Communications·Chokri IssaouiAbderrahmen Guesmi
Aug 19, 2016·Acta Crystallographica. Section E, Crystallographic Communications·Wassim Dridi, Mohamed Faouzi Zid
Apr 6, 2017·Acta Crystallographica. Section C, Structural Chemistry·Chokri IssaouiAbderrahmen Guesmi
Feb 20, 2020·Acta Crystallographica. Section E, Crystallographic Communications·Jamal KhmiyasLahcen El Ammari
Sep 18, 2020·Acta Crystallographica. Section E, Crystallographic Communications·Jamal KhmiyasLahcen El Ammari
Feb 22, 2017·Acta Crystallographica. Section E, Crystallographic Communications·Ridha Ben Smail, Mohamed Faouzi Zid
Aug 28, 2020·Acta Crystallographica. Section E, Crystallographic Communications·Abdessalem BadriMongi Ben Amara
Feb 1, 2019·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Piotr A Guńka, Janusz Zachara

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