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 Type:	Refereed Article
Research Division:	Chemical Sciences
Research Group:	Theoretical and Computational Chemistry
Research Field:	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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