Conformation analysis of triphenylphosphine in trans and cis triphenylphosphine-substituted Fischer carbene complexes

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dc.contributor.author Landman, Marile
dc.contributor.author Levell, Tamzyn J.
dc.contributor.author Van Rooyen, Petrus H.
dc.contributor.author Conradie, Jeanet
dc.date.accessioned 2014-07-29T11:04:28Z
dc.date.available 2014-07-29T11:04:28Z
dc.date.issued 2014-05
dc.description.abstract The synthesis and selected crystal structures of novel (M = Cr or Mo) and known (M =W) [(CO)4(PPh3) M = C(OEt)R] complexes, M = Cr, R = 2-thienyl (1), 2-furyl (2); M = Mo, R = 2-thienyl (3), 2-furyl (4); M = W, R = 2-thienyl (5), 2-furyl (6), are presented. Experimental crystal structures and DFT calculations of selected trans- and cis-triphenylphosphine-substituted Fischer carbene complexes, illustrate that the minimum energy conformation of triphenylphosphine (PPh3) in octahedral [(CO)4(PPh3)ML]-complexes generally have distinct features that can be described in terms of the ‘‘plane of nadir energy’’, a plane linking all points of minimum steric compression between the ligands. The generally observed orientation of PPh3 involves a correlated feathering of the phenyl groups with the PACipso bond of one phenyl group orientated near parallel to the nadir plane, and a meta carbon (Cm) of the other two phenyl groups orientated as near as possible to the nadir plane, orthogonal to the first. Although the orientation of PPh3 in 6-trans, [(CO)4(PPh3)W = C(OEt)2-furyl], deviates from this, DFT correctly calculated the unexpected and not generally observed PPh3 orientation. en_US
dc.description.librarian hb2014 en_US
dc.description.sponsorship South African National Research Foundation, the Central Research Fund of the University of the Free State (JC) and the University of Pretoria. en_US
dc.description.uri http://www.elsevier.com/locate/molstruc en_US
dc.identifier.citation Landman, M, Levell, T, Van Rooyen, PH & Conradie, J 2014, 'Conformation analysis of triphenylphosphine in trans and cis triphenylphosphine-substituted Fischer carbene complexes', Journal of Molecular Structure, vol. 1065-1066, no. 1, pp. 29-38. en_US
dc.identifier.issn 0022-2860 (print)
dc.identifier.issn 1872-8014 (online)
dc.identifier.other 10.1016/j.molstruc.2014.02.014
dc.identifier.uri http://hdl.handle.net/2263/40974
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.rights © 2014 Elsevier B.V. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Journal of Molecular Structure. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Structure, vol.1065-1066, no.1, pp. 29-38, 2014. doi : 10.1016/j.molstruc.2014.02.014. en_US
dc.subject Fischer carbene en_US
dc.subject Phosphine en_US
dc.subject Conformational analysis en_US
dc.subject Density functional theory (DFT) en_US
dc.title Conformation analysis of triphenylphosphine in trans and cis triphenylphosphine-substituted Fischer carbene complexes en_US
dc.type Postprint Article en_US


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