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Issue 44, 2010
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Unsaturation and variable hapticity in binuclear azulene manganese carbonyl complexes

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Abstract

Azulene is reported to react with Mn2(CO)10 to give trans-C10H8Mn2(CO)6, which has been shown by X-ray crystallography to have a bis(pentahapto) structure with no metal-metal bond. This structure is found by density functional theory to be the lowest energy C10H8Mn2(CO)6 structure. However, a corresponding bis(pentahapto) cis-C10H8Mn2(CO)6 structure, also without an Mn⋯Mn bond, lies within ∼1 kcal mol−1 of this global minimum. The lowest energy C10H8Mn2(CO)5 structure is singlet cis55-C10H8Mn2(CO)5 with an Mn→Mn dative bond from the Mn(CO)3 group to the Mn(CO)2 group. However, a singlet cis64-C10H8Mn2(CO)5 structure with a normal Mn–Mn single bond lies within ∼6 kcal mol−1 of this global minimum. The lowest energy structures of the more highly unsaturated C10H8Mn2(CO)n (n = 4, 3, 2) systems all have cis geometries and manganese-manganese bonds of various orders. The corresponding global minima are triplet cis53-C10H8Mn2(CO)32-μ-CO) for the tetracarbonyl with a four-electron donor bridging carbonyl group, singlet cis55-C10H8Mn2(CO)3 for the tricarbonyl, and triplet cis64-C10H8Mn2(CO)(η2-μ-CO) for the dicarbonyl.

Graphical abstract: Unsaturation and variable hapticity in binuclear azulene manganese carbonyl complexes

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Article information


Submitted
07 Jul 2010
Accepted
16 Aug 2010
First published
18 Oct 2010

Dalton Trans., 2010,39, 10702-10711
Article type
Paper

Unsaturation and variable hapticity in binuclear azulene manganese carbonyl complexes

Z. Sun, H. Wang, Y. Xie, R. B. King and H. F. Schaefer III, Dalton Trans., 2010, 39, 10702
DOI: 10.1039/C0DT00807A

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