Triethylammonium salt of dimethyl diphenyldithiophosphates: Single crystal X-ray and DFT analysis

The present work demonstrates the single crystal X-ray and DFT analysis of [{(2,4-CH3)2C6H3O}2 PS2HNEt3] (1) and [{(3,4-CH3)2C6H3O}2PS2HNEt3] (2) along with computational analysis of [{(3,5-CH3)2 C6H3O}2PS2HNEt3] (3) by using density functional theory (DFT) in its hybrid form B3LYP method. Compounds 1 and 2 crystallize in the orthorhombic space group Pbca and triclinic space group P1, respectively and their X-ray analysis reveals that phosphorus atom is coordinated to the two S and two O atoms to form tetrahedral geometry. The structure is stabilized by cation–anion N–H ⋯S hydrogen bonded interactions. The structural parameters, vibrational bands and energy gaps of frontier orbitals (HOMO–LUMO) have been calculated. The calculated geometric and spectral results matched the experimental data with good agreement. Theoretically calculated frontier molecular orbitals (HOMO–LUMO) and their energies suggest that charge transfer occurs within the compounds.