The intermolecular complexes of SSF2 with HF, H2O, NH3, HCN and CH3OH molecules

Intermolecular complexes of thiothionyl-fluoride (SSF2) with HY molecules (HY=HF, H2O, NH3, HCN and CH3OH) have been studied theoretically at the MP2/aug-cc-pVTZ computational level. The SSF2 can have both hydrogen and chalcogen-bond (CB) interactions with HY molecules. The central S atom of SSF2 as a better electron acceptor gives stronger adducts with HY molecules. CB interactions for the central S atom correlate with red shift of the SS band. The QTAIM and NBO analyses were carried out on SSF2 complexes. [GRAPHICS]