H 2S-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 [r 0(S-Ag) = 2.4228(18) , r 0(Ag-I) = 2.5416(9) , 0 = 78.94(7)°] is in good agreement with that [r e(S-Ag) = 2.417 , r e(Ag-I) = 2.554 , e = 77.0°] calculated ab initio. The angular geometry of H 2S-Ag-I is isomorphic with those of other members of the series H 2S-Ag-X and with their hydrogen-bonded and halogen-bonded analogues H 2S⋯HX and H 2S⋯XY, respectively.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry