Author/Authors :
Hiraoka، نويسنده , , K and Fujita، نويسنده , , K and Ishida، نويسنده , , M and Hiizumi، نويسنده , , K and Nakagawa، نويسنده , , F and Ichikawa، نويسنده , , T and Okada، نويسنده , , H and Wada، نويسنده , , A and Yamabe، نويسنده , , S and Tsuchida، نويسنده , , N، نويسنده ,
Abstract :
Gas-phase clustering reactions of halide ions with carbonyl sulfide were studied using a pulsed electron-beam mass spectrometer. For F−, formation of a stable FCSO− species was found with the F−–CSO binding energy of >30 kcal/mol (the calculated value=33.41 kcal/mol). DFT calculations showed that the three-fold in-plane coordination to the n=1 species is stable. For Cl−, Br− and I−, the bond energies of cluster ions are in the range of 5–10 kcal/mol with symmetric geometries. All cluster geometries except for F− with n=1 are controlled by the σ∗ vacant orbital of OCS with participation of the sulfur 3dz2−(x2+y2) atomic orbital.
