Author/Authors :
Riaz، نويسنده , , Sef Z. and Stephens، نويسنده , , Susanna L. and Mizukami، نويسنده , , Wataru and Tew، نويسنده , , David P. and Walker، نويسنده , , Nicholas R. and Legon، نويسنده , , Anthony C.، نويسنده ,
Abstract :
H2S–Ag–I was synthesised by a laser-ablation technique and characterised, both by ab initio calculations at the CCSD(T)(F12∗) level of theory and by rotational spectroscopy. The configuration at S is rigidly pyramidal, with no inversion on the microwave timescale. The experimental geometry [r0(S–Ag) = 2.4228(18) Å, r0(Ag–I) = 2.5416(9) Å, φ0 = 78.94(7)°] is in good agreement with that [re(S–Ag) = 2.417 Å, re(Ag–I) = 2.554 Å, φe = 77.0°] calculated ab initio. The angular geometry of H2S–Ag–I is isomorphic with those of other members of the series H2S–Ag–X and with their hydrogen-bonded and halogen-bonded analogues H2S⋯HX and H2S⋯XY, respectively.
