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{Rh(PiBu3)2}+ fragments ligated to arenes : from benzene to polyaromatic hydrocarbons, part II - computational analysis of pathways for haptotropic migration
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Woolf, Anthony, Alibadi, Muhsen A. M., Chaplin, Adrian B., McGrady, J. E. (John E.) and Weller, Andrew S. (2011) {Rh(PiBu3)2}+ fragments ligated to arenes : from benzene to polyaromatic hydrocarbons, part II - computational analysis of pathways for haptotropic migration. European Journal of Inorganic Chemistry, Vol.2011 (No.10). pp. 1626-1634. doi:10.1002/ejic.201001264 ISSN 1434-1948.
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Official URL: http://dx.doi.org/10.1002/ejic.201001264
Abstract
Density functional theory has been used to probe the structures and solution dynamics of a series of polyaromatic hydrocarbon complexes of the 12-electron fragment {Rh(PiBu(3))(2)}(+). These studies suggest that the strength of the binding of the metal to the hydrocarbon surface is controlled by the electronic demands of both the metal (16-electron configuration) and ligand (maximum retention of aromaticity). In cases where these two factors can be satisfied simultaneously an energetically isolated equilibrium structure emerges and haptotropic shifts are blocked. In cases where a compromise between the requirements of the metal and ligand is unavoidable the potential energy surface is rather flatter, leading to rapid haptotropic shifts between near iso-energetic isomers.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Library of Congress Subject Headings (LCSH): | Density functionals, Rhodium, Aromatic compounds, Ligands, Polycyclic aromatic hydrocarbons | ||||
Journal or Publication Title: | European Journal of Inorganic Chemistry | ||||
Publisher: | Wiley-VCH Verlag GMBH | ||||
ISSN: | 1434-1948 | ||||
Official Date: | April 2011 | ||||
Dates: |
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Volume: | Vol.2011 | ||||
Number: | No.10 | ||||
Page Range: | pp. 1626-1634 | ||||
DOI: | 10.1002/ejic.201001264 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Iraq. Wizārat al-Taʻlīm al-ʻĀlī wa-al-Baḥth al-ʻIlmī [Iraqi Ministry of Higher Education and Scientific Research] (MoHESR) |
Data sourced from Thomson Reuters' Web of Knowledge
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