Jump to main content
Jump to site search

Issue 2, 2005
Previous Article Next Article

A solid-state structural and theoretical study on the 1 ∶ 1 addition compounds of thioethers with dihalogens and interhalogens I–X (X = I, Br, Cl)

Author affiliations

Abstract

Two new thioether interhalogen adducts, (PhCH2)2S·ICl (1) and (PhCH2)2S·IBr (2) have been prepared and characterised in the solid-state, the prior being the first crystallographically characterised example of a thioether ICl charge transfer complex. Theoretical calculations have been carried out on a related series of thioether IX adducts (X = F, Cl, Br, I) and reveal the computed geometries for these systems, in particular the S–I and I–X distances, to vary significantly based on the choice of basis set and type of density functional hybridisation model employed. In order to model these electron rich adducts accurately we demonstrate the importance of using high quality basis sets and density functional hybridisation models which are able to handle electron correlation accurately, and also the importance of lattice effects.

Graphical abstract: A solid-state structural and theoretical study on the 1 ∶ 1 addition compounds of thioethers with dihalogens and interhalogens I–X (X = I, Br, Cl)

Back to tab navigation

Supplementary files

Publication details

The article was received on 03 Aug 2004, accepted on 06 Oct 2004 and first published on 06 Dec 2004


Article type: Paper
DOI: 10.1039/B411873A
Citation: New J. Chem., 2005,29, 315-319
  •   Request permissions

    A solid-state structural and theoretical study on the 1 ∶ 1 addition compounds of thioethers with dihalogens and interhalogens I–X (X = I, Br, Cl)

    G. A. Asseily, R. P. Davies, H. S. Rzepa and A. J. P. White, New J. Chem., 2005, 29, 315
    DOI: 10.1039/B411873A

Search articles by author

Spotlight

Advertisements