Electronic structure of [U2(µ2-N2)(n5-C5Me5)2(n8-C8H4(SiPri3)2)2]

Cloke, F Geoffrey N, Green, Jennifer C and Kaltsoyanniss, Nikolas (2004) Electronic structure of [U2(µ2-N2)(n5-C5Me5)2(n8-C8H4(SiPri3)2)2]. Organometallics, 23 (4). pp. 823-825. ISSN 0276-7333

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Abstract

Density functional calculations on the model compound [U2(µ2-N2)(¿5- C5H5) 2(¿8- C8H6)2] support the formulation of the recently characterized dinitrogen complex [U2(µ2- N2)(¿5-C5Me5)2 (¿8-C8H4(SiPri3) 2)2] as containing two U(IV) f2 centers bridged by a N22- ligand. The N-N distance found experimentally (1.232 Å) can be modeled only in a geometry optimization by a non-aufbau occupation of the orbitals. Though both N2 pg orbitals overlap significantly with U 5f orbitals, only the more stable of the two is occupied in the optimum calculation

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Geoff Cloke
Date Deposited: 06 Feb 2012 20:16
Last Modified: 27 Mar 2012 09:57
URI: http://sro.sussex.ac.uk/id/eprint/25137
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