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Vibrational spectra [FT IR (gas and liquid); FT Raman (liquid)] and quantum chemical calculations at different levels of theory (HF, B3LYP and MP2 using 6-31G(d), 6-311+G(2df) and cc-pVTZ base sets) demonstrate that N-(chloroformyl) iminosulfur dichloride (ClC(O)NSCl 2 ) is present in the fluid phases as a mixture of syn–syn and syn–anti forms (syn orientation of the CN bond with respect to...
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