Structure and Bonding in Binuclear Metal Carbonyls from the Analysis of Domain Averaged Fermi hole

0310320 - ÚCHP 2009 ES eng C - Conference Paper (international conference)
Ponec, Robert - Chaves, J.
Structure and Bonding in Binuclear Metal Carbonyls from the Analysis of Domain Averaged Fermi hole.
[Struktura a vazebné uspořádání ve dvoujaderných karbonylech kovu z analýzy doménově průměrovaných Fermiho děr.]
Book of Abstracts. -: -, 2008 - (Baxter, D.; Bay, B.), s. 30. ISBN N.
[VIII Girona Seminar on Aromaticity: Basics and Applications. Girona (ES), 07.07.2008-10.07.2008]
R&D Projects: GA AV ČR IAA4072403
Institutional research plan: CEZ:AV0Z40720504
Keywords : theory of chemical bond * domain averaged fermi holes * metal carbonyls
Subject RIV: CF - Physical ; Theoretical Chemistry

The nature of the bonding interactions in binuclear metal carbonyls Fe2(CO)9, Co2(CO)8 and Fe2(CO)8 was analysed using the analysis of domain averaged Fermi holes. The analysis was focused on often discussed problem of the existence of direct metal-metal bond, whose presence is predicted for the above carbonyls by 18-electron rule. Contrary to the expectations of this rule, the detailed insights provided by the DAFH analysis suggest that the actual picture of the bonding is more complex and the existence of metal-metal bond depends, besides simple electron count, also on the actual structure of individual carbonyls.

Příspěvek se zabývá problematikou struktury a vazebného uspořádání ve dvoujaderných karbonylech kovu z analýzy doménově průměrovaných Fermiho děr.
Permanent Link: http://hdl.handle.net/11104/0162227