Phosmet:O,O-dimethylS-phthalimidomethyl phosphorodithioate

Abstract

In the title compound, C11H12NO4PS2, the dihedral angle between the phthalimidyl ring plane and the PS2 plane of the phospho­rodithio­ate group is 60.41 (3)°. In the crystal structure, weak inter­molecular C—H⋯O hydrogen bonds and S⋯S inter­actions [3.3825 (9) Å] contribute to the stabilization of the packing.

Adsorptive Degradation of Phosmet Using Hierarchically Porous Calcium Oxide : An Experimental and Theoretical Study

“…In order to further confirm the adsorption and dissociation process, DFT studies were carried out, as described in the Computational Details section. Starting from the reported crystal structure of phosmet as the initial geometry, energy minimization of phosmet was performed. In order to model the CaO(1,1,1) slab, the bulk CaO structure was cleaved along the (1,1,1) face and a 3×4 supercell was created with a depth of 2 unit cells.…”