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 |