The intermolecular interaction studies in the complexes of isothiocyanic acid (HNCS) and its derivatives with H₂S: a computational study

Abstract

The computational investigations are carried out on the complexes of isothiocyanic acid (HNCS) and its derivatives with H₂S through MP2/aug-cc-PVTZ//MP2/aug-cc-PVDZ level. Five, four, three and four structures are located on the potential energy surface of the HNCS‒H₂S, HSCN‒ H₂S, HCNS‒ H₂S and HSNC‒H₂S heterodimers, respectively. The calculated results reveal that the most stable heterodimers among all heterodimers obtained for the HNCS‒H₂S, HSCN‒H₂S, HCNS‒H₂S and HSNC‒H₂S systems belong to HSCN‒H₂S system. Therefore, HSCN‒H₂S system has a key role in the atmosphere.

GRAPHICAL ABSTRACT

Keywords:

• HNCS‒H₂S
• HSCN‒H₂S
• HCNS‒H₂S
• HSNC‒H₂S
• isoelectronic and isostructure species
• intermolecular interaction

Acknowledgements

Payame Noor University is gratefully acknowledged for their financial supports.

Disclosure statement

No potential conflict of interest was reported by the author(s).