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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/6349

Title: Why does the tetrakis(trimethylphosphine)iridium(III) hydridochloride cation adopt the sterically and electronically unfavorable cis geometry?
Authors: Blum, O.
Carmielli, R.
Milstein, D.
Issue Date: 2000
Citation: Organometallics, 19(22). p. 4608-4612
Abstract: Although the tetrakis(trimethylphosphine)iridium(III) hydridochloride cation, [HIrCl(PMe3)(4)](+), and similar complexes would intuitively be expected to adopt a trans geometry on electronic and sterical grounds, experimentally the cis geometry is found to prevail. Quantum chemical calculations suggest that the trans and cis structures are nearly isoenergetic, such that the cis:trans equilibrium is dominated by the higher entropy of the lower symmetry cis structure.
URI: http://hdl.handle.net/1942/6349
DOI: 10.1021/om0004848
ISI #: 000090124700028
ISSN: 0276-7333
Category: A1
Type: Journal Contribution
Appears in Collections: Research publications

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