The Nature of Metal-Metal Interactions in Dimeric Hydrides and Halides of Group11 Elements in the Light of High Level Relativistic Calculations

The titular calculations show that charges at metal atoms M are apparently the main factor governing the nature of MM interactions in two-nuclear coinage-metal complexes, and there are certain critical values of positive charges on M atoms, on exceeding which the pair-wise MM interactions and/or the...

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Bibliographic Details
Published in:Chemistry : a European journal 2017-03, Vol.23 (14), p.3257-3261
Main Authors: Dem'yanov, Piotr I, Polestshuk, Pavel M, Kostin, Vladimir V
Format: Article
Language:English
Subjects:
Binding
Chemical bonds
Chemistry
Energy of formation
Formations
Halides
Hydrides
Level (quantity)
Mathematical analysis
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Summary:The titular calculations show that charges at metal atoms M are apparently the main factor governing the nature of MM interactions in two-nuclear coinage-metal complexes, and there are certain critical values of positive charges on M atoms, on exceeding which the pair-wise MM interactions and/or the binding between M atoms in such complexes become repulsive despite negative formation energies of such complexes, short M-M internuclear distances, and the existence of a bond critical point (BCP) between M atoms.
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.201605519