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  Structures of Ga(hfac)3 and In(hfac)3 (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate) in the gas phase as studied by electron diffraction and ab initio calculations

Brain, P. T., Bühl, M., Robertson, H. E., Jackson, A. D., Lickiss, P. D., MacKerracher, D., et al. (1998). Structures of Ga(hfac)3 and In(hfac)3 (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate) in the gas phase as studied by electron diffraction and ab initio calculations. Journal of the Chemical Society, Dalton Transactions, (4), 545-551. doi:10.1039/A707986I.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-49D0-B Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-49D1-9
Genre: Journal Article

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i707986.rtf (Supplementary material), 914KB
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Copyright Date:
1998
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The Royal Society of Chemistry
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 Creators:
Brain, Paul T.1, Author
Bühl, Michael2, Author           
Robertson, Heather E.1, Author
Jackson, Andrew D.3, Author
Lickiss, Paul D.3, Author
MacKerracher, Donald2, Author
Rankin, David W. H.1, Author
Shah, Dipti3, Author
Thiel, Walter2, Author           
Affiliations:
1Department of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, UK EH9 3JJ, ou_persistent22              
2Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              
3Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, London, UK SW7 2AY, ou_persistent22              

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 Abstract: The molecular structures of Ga(hfac)3 and In(hfac)3 (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate) have been determined by gas-phase electron diffraction (GED) restrained by ab initio computations. The structures, with D3 symmetry, have a distorted octahedral arrangement of oxygen atoms about the central atom such that the E (hfac) planes are orientated at ca. 82 (E = Ga) and 81° (E = In) to one another. Theoretical computations at the SCF and DFT levels afford structures similar to those found experimentally but with less distorted EO6 octahedra, ca. 89 and 87° (DFT), respectively.

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Language(s): eng - English
 Dates: 1997-11-061998
 Publication Status: Issued
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/A707986I
 Degree: -

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Title: Journal of the Chemical Society, Dalton Transactions
  Other : J. Chem. Soc. Dalton Trans.
Source Genre: Journal
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Publ. Info: Royal Society of Chemistry
Pages: 7 Volume / Issue: (4) Sequence Number: - Start / End Page: 545 - 551 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1477-9226