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Electron localisation in Ga-Heterocyclic compounds

Platts, James Alexis, Thomsen, Maja K. and Overgaard, Jacob 2013. Electron localisation in Ga-Heterocyclic compounds. Zeitschrift für anorganische und allgemeine Chemie 639 (11) , pp. 1979-1984. 10.1002/zaac.201200498

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Abstract

The present study shows that a successful description of the electron density in a Ga-containing compound using the present multipole model requires separation and independent radial scaling of the three Ga core shells. It is also shown that two similar compounds only differing in the oxidation state of the Ga atom provides similar residual density maps and thus the deficiencies in the standard multipole model are very similar in the two cases. Nevertheless, we find two fundamentally different core modified multipole models. It is found that introduction of the modified core parameters in the modelling of the experimental data has no significant impact. An analysis of the ELI-D is introduced to study the localization of electrons in the Ga-guanidinate moiety. There is a clear analogy between the Laplacian and the ELI-D, however the latter is able to reveal details from the total density which is not available in the Laplacian. Only in an analysis of the valence density alone can the Laplacian reveal the finer details.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Chemistry
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: X-ray diffraction; Theoretical structure factors; Multipole modeling; Core polarisation; Main group metal complexes
Publisher: Wiley-Blackwell
ISSN: 0044-2313
Last Modified: 04 Jun 2017 06:12
URI: http://orca-mwe.cf.ac.uk/id/eprint/57298

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