Molecular insights of metal–metal interactions in transition metal complexes using computational methods-Reference-Cited by-同舟云学术

Molecular insights of metal–metal interactions in transition metal complexes using computational methods

Published:2021-05-01 Issue:5 Volume:93 Page:579-589
ISSN:1365-3075
Container-title:Pure and Applied Chemistry
language:en
Short-container-title:

Author:

Savoo Nandini¹,Malan Frederick P.²,Rhyman Lydia¹³,Ramasami Ponnadurai¹³

Affiliation:

1. Computational Chemistry Group, Department of Chemistry , Faculty of Science, University of Mauritius , Réduit 80837 , Mauritius

2. Department of Chemistry , University of Pretoria , Hatfield , Pretoria 0002 , South Africa

3. Department of Chemical Sciences , University of Johannesburg , Doornfontein Campus , Johannesburg 2028 , South Africa

Abstract

Abstract Computational methods were used to analyse the interactions around the metal centres in three transition metal (TM) complexes for which the X-ray data are available. We were particularly interested in understanding the metal–metal interactions. We used concepts of bond order, natural population, quantum theory of atom in molecules, electron localisation functions (ELFs) and non-covalent interactions (NCIs). Our results indicate that these tools can be used effectively to help in having insights into the bonding of TM complexes.

Publisher

Walter de Gruyter GmbH

Subject

General Chemical Engineering,General Chemistry

Link

https://www.degruyter.com/document/doi/10.1515/pac-2020-1212/pdf

Reference65 articles.

1. G. N. Lewis. J. Am. Chem. Soc.38, 762 (1916).

2. F. Gernot, S. Sason. The Chemical Bond, WILEY-VCH Verlag GmbH & Co., Germany (2014).

3. W. Heitler, F. London. Z. Phys.44, 455 (1927).

4. L. Pauling. The Nature of the Chemical Bond, Cornell University Press, New York (1939).

5. A. Simões, K. Gavroglu. in Conceptual Perspectives in Quantum Chemistry, J.-L. Calais, E. Kryachko (Eds.), pp. 383–413, Springer, Dordrecht (1997).

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