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Structural and electronic characterisation of the organometallic distonic ion (C6H6)Fe+(p-C6H4)


Yates, BF, Structural and electronic characterisation of the organometallic distonic ion (C6H6)Fe+(p-C6H4) , International Journal of Mass Spectrometry, 201, (1-3) pp. 297-395. ISSN 1387-3806 (2000) [Refereed Article]

DOI: doi:10.1016/S1387-3806(00)00227-X


Molecular orbital calculations have been used to characterise the structural and electronic properties of the gas-phase distonic radical cation (benzene)Fe+(p-benzyne)·. Geometries and vibrational frequencies were obtained with density functional theory (B3LYP) and additional relative energies calculated with the BLYP, restricted open-shell second order Moller-Plesset (MP2) and spin-projected unrestricted MP2 methods. Doublet, quartet, and sextet spin states were considered. As well as the highly symmetric C(2v) species, a number of structures with lower symmetry were considered. The radical and charge sites are indeed shown to be separated. Complexation energies of benzene with Fe+(p-benzyne)· were calculated and compared with experimental findings. Calculations on (benzene)Fe(o-benzyne)+· and (benzene)Fe(phenyl)+· were also carried out for comparison of structures, electronic properties, and energetics. (C) 2000 Elsevier Science B.V.

Item Details

Item Type:Refereed Article
Research Division:Chemical Sciences
Research Group:Theoretical and computational chemistry
Research Field:Theoretical quantum chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Yates, BF (Professor Brian Yates)
ID Code:19760
Year Published:2000
Web of Science® Times Cited:4
Deposited By:Chemistry
Deposited On:2000-08-01
Last Modified:2011-08-04

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