DFT Studies on Unsaturated Ruthenium Carbonyls-heptacarbonyldiruthenium and Hexacarbonyldiruthenium

Chem. J. Chinese Universities

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DFT Studies on Unsaturated Ruthenium Carbonyls-heptacarbonyldiruthenium and Hexacarbonyldiruthenium

LUO Qiong1, LI Qian-Shu1,2*

1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China;2. Center for Computational Quantum Chemistry, South China Normal University, Guangzhou 510631, China

Received:2008-10-06 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: LI Qian-Shu

Abstract

Abstract: Sixteen structures for Ru2(CO)n(n=7,6) were found by density functional theory(DFT) at the level of BP86/DZP++ and MPW1PW91/DZP++. The bond properties of these structures were discussed. Both the global minimum for Ru2(CO)7 and Ru2(CO)6 are doubly carbonyl bridged singlet structures. The dissociation energies suggest the preference for CO dissociation over rupture of the ruthenium-ruthenium bond in Ru2(CO)7. The potential applications in catalysis of carbonyl reaction are expected for these compounds.

Key words: Density functional theory, MPW1PW91, BP86, Ru2(CO)6, Ru2(CO)7

CLC Number:

O641

TrendMD:

LUO Qiong1, LI Qian-Shu1,2*. DFT Studies on Unsaturated Ruthenium Carbonyls-heptacarbonyldiruthenium and Hexacarbonyldiruthenium[J]. Chem. J. Chinese Universities, doi: .

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DFT Studies on Unsaturated Ruthenium Carbonyls-heptacarbonyldiruthenium and Hexacarbonyldiruthenium

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