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

ABSTRACT

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 S═S band. The QTAIM and NBO analyses were carried out on SSF₂ complexes.

GRAPHICAL ABSTRACT

KEYWORDS:

• Theoretical study
• hydrogen bonding
• chalcogen bonding
• QTAIM
• thiothionyl-fluoride
• NBO

Disclosure statement

No potential conflict of interest was reported by the author.