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  4. Approaching the gas-phase structures of [AgS8]+ and [AgS16]+ in the solid state
 
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research article

Approaching the gas-phase structures of [AgS8]+ and [AgS16]+ in the solid state

Cameron, T. Stanley
•
Decken, Andreas
•
Dionne, Isabelle
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2002
Chemistry - A European Journal

Upon treating elemental S with [AgSbF6], [AgAl(hfip)4], [AgAl(pftb)4] (hfip = OCH(CF3)2, pftb = OC(CF3)3), [Ag(S8)2][SbF6] (1), [AgS8][Al(hfip)4] (2), and [Ag(S8)2]+[Al(pftb)4]- (3) formed in SO2 (1), CS2 (2), or CH2Cl2 (3). 1-3 Were characterized by single-crystal x-ray structure detns.: 1 by Raman spectroscopy, 2 and 3 by soln. NMR spectroscopy and elemental analyses. Single crystals of [Ag(S8)2]+[Sb(OTeF5)6]- (4) were obtained from a disproportionation reaction and only characterized by x-ray crystal structure anal. The Ag+ ion in 1 coordinates two monodentate SbF6- anions and two bidentate S8 rings in the 1,3-position. 2 Contains an almost C4v-sym. {AgS8}+ moiety; this is the 1st example of an h4-coordinated S8 ring (d(Ag-S) = 2.84-3.00 .ANG.). 3 And 4, with the least basic anions, contain undistorted, approx. centrosym. Ag(h4-S8)2+ cations with less sym. h4-coordinated S8 rings (d(Ag-S) = 2.68-3.35 .ANG.). The thermochem. radius and vol. of the undistorted Ag(S8)2+ cation was deduced as rtherm(Ag(S8)2+) = 3.378+0.076/-0.120 .ANG. and Vtherm(Ag(S8)2+) = 417+4/-6 .ANG.3. AgS8+ and several isomers of the Ag(S8)2+ cation were optimized at the BP86, B3LYP, and MP2 levels by using the SVP and TZVPP basis sets. An anal. of the calcd. geometries showed the MP2/TZVPP level to give geometries closest to the exptl. data. Neither BP86 nor B3LYP reproduced the longer weak dispersive Ag-S interactions in Ag(h4-S8)2+ but led to Ag(h3-S8)2+ geometries. With the most accurate MP2/TZVPP level, the enthalpies of formation of the gaseous [AgS8]+ and [Ag(S8)2]+ cations were established as DfH298([Ag(S8)2]+, g) = 856 kJ mol-1 and DfH298([AgS8]+, g) = 902 kJ mol-1. The {AgS8}+ moiety in 2 and the {AgS8}2+ cations in 3 and 4 are the best approxn. of these ions, which were earlier obsd. by MS methods. Both cations residue in shallow potential-energy wells where larger structural changes only lead to small increases in the overall energy. The covalent Ag-S bonding contributions in both cations may be described by two components: (i) the interaction of the spherical empty Ag 5s0 acceptor orbital with the filled S 3p2 lone-pair donor orbitals and (ii) the interaction of the empty Ag 5p0 acceptor orbitals with the filled S 3p2 lone-pair donor orbitals. This latter contribution is responsible for the obsd. low symmetry of the centrosym. Ag(h4-S8)2+ cation. The pos. charge transferred from the Ag+ ion in 1-4 to the coordinated S atoms is delocalized over all the atoms in the S8 ring by multiple 3p2 -> 3s* interactions that result in a small long-short-long-short S-S bond-length alternation starting from S1 with the shortest Ag-S length. The driving force for all these weak bonding interactions is pos. charge delocalization from the formally fully localized charge of the Ag+ ion. [on SciFinder (R)]

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Type
research article
DOI
10.1002/1521-3765(20020802)8:15%3C3386::AID-CHEM3386%3E3.0.CO;2-9
Author(s)
Cameron, T. Stanley
•
Decken, Andreas
•
Dionne, Isabelle
•
Fang, Min
•
Krossing, Ingo  
•
Passmore, Jack
Date Issued

2002

Published in
Chemistry - A European Journal
Volume

8

Issue

15

Start page

3386

End page

3401

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCIC  
Available on Infoscience
February 15, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/224063
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