GC/MS and DFT studies of S,S-dialkyl methylphosphonothioloselenoates related to Schedule 2.B.04 of Chemical Weapons Convention

Due to the internationally sensitive nature of the verification process, unambiguous structural identification of Chemical Weapons Convention (CWC)-related chemicals in a sample of a suspected agent is necessary. Therefore, the availability of mass spectra, retention indices, and interpretation skills are essential needs. S,S-dialkyl methylphosphonothioloselenoates belong to scheduled 2.B.04 of the CWC, but there are no analytical data for these compounds in the literature. The title compounds are prepared through microsynthetic protocols, and the results of their mass spectra are studied by electron ionization (EI) method. Schemes for the fragmentation of the compounds are proposed. The retention indices (RI) of the synthesized compounds are also calculated using Van den Dool’s method. The correlation of RI and calculated polarizability data is investigated by density functional theory calculations. EI mass spectra and RI values enable structural identification of all the studied isomeric compounds.