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Structural and electronic characterisation of the organometallic distonic ion (C6H6)Fe+(p-C6H4)·
Citation
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
Abstract
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: | Quantum Chemistry |
| Objective Division: | Expanding Knowledge |
| Objective Group: | Expanding Knowledge |
| Objective Field: | Expanding Knowledge in the Chemical Sciences |
| 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 |
| Downloads: | 0 |
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