Mass spectrometry and ab initio calculation of AsSn+ (n = 1–7) ion structures

Extensive quantum chemistry (QC) modeling of new arsenic sulfides identified by TOF-MS was performed using Hartree–Fock and density functional calculations with the 6-311G∗ basis set and electronic energies as well as geometries of positively singly-charged mono-arsenic sulfide clusters were determined. It was found that the cyclic and bi-cyclic structures of AsSn+ (n = 1–7) clusters are more stable than open structures although all are hetero-cyclic. Also the structure of AsS7 is not the expected single ring AsS7 as analogous to the S8 molecule but it posses a double ring structure with arsenic atom three coordinated.

Graphical abstractHartree–Fock and density functional calculations were performed and electronic energies as well as geometries of AsSn+ (n = 1–7) cations identified in mass spectra were calculated. The cyclic and bi-cyclic structures of AsSn+ clusters are more stable. The AsS7+ species was found to possess a double ring heterocyclic structure.Figure optionsDownload full-size imageDownload as PowerPoint slide