Electronic structure of the mononuclear Ag(ii) complex [Ag([18]aneS(4)O(2))](2+) ([18]aneS(4)O(2) = 1,10-dioxa-4,7,13,16-tetrathiacyclooctadecane)

Deguang Huang; Alexander J Blake; Eric J L McInnes; Jonathan McMaster; E Stephen Davies; Claire Wilson; Joanna Wolowska; Martin Schröder

doi:10.1039/b717647c

Electronic structure of the mononuclear Ag(ii) complex [Ag([18]aneS(4)O(2))](2+) ([18]aneS(4)O(2) = 1,10-dioxa-4,7,13,16-tetrathiacyclooctadecane)

Chem Commun (Camb). 2008 Mar 21:(11):1305-7. doi: 10.1039/b717647c. Epub 2008 Jan 17.

Authors

Deguang Huang¹, Alexander J Blake, Eric J L McInnes, Jonathan McMaster, E Stephen Davies, Claire Wilson, Joanna Wolowska, Martin Schröder

Affiliation

¹ University of Nottingham, Nottingham, UK.

PMID: 18389115
DOI: 10.1039/b717647c

Abstract

The structure of [Ag([18]aneS(4)O(2))](PF(6))(2).CH(2)Cl(2) shows a highly unusual and unexpected boat conformation for the macrocycle with square-planar S(4)-coordination at the formal Ag(ii) centre and the two ether O-centres lying on the same side of the S(4) plane; the SOMO in [Ag([18]aneS(4)O(2))](2+) possesses 22.7% Ag 4d(xy) character, as determined by multi-frequency EPR spectroscopy and supported by DFT calculations.