Issue 2, 2005

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)

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)

Supplementary files

Article information

Article type
Paper
Submitted
03 Aug 2004
Accepted
06 Oct 2004
First published
06 Dec 2004

New J. Chem., 2005,29, 315-319

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements