Résumé:
Disubstituted phosphorodithioates of the type [{(2,5-CH3)2C6H3O}2PS2HNEt3] (1) and [{(3,5-
CH3)2C6H3O)2(PS2)}2] (2) were synthesized and characterized by IR and NMR (1H,13C and 31P) spectroscopic
studies and as single crystal X-ray analysis. The compound 1 crystallizes in monoclinic space
group P21/c whereas compound 2 crystallizes in triclinic space group P1. The X-ray analysis reveals that
in compound 1 phosphorus atom is coordinated to the two S and two O atoms to form tetrahedral
geometry. The structure is stabilized by cationeanion NeH/S hydrogen bonded interactions. In compound
2, the two phosphorus atoms have a distorted tetrahedral geometry coordinated to two (3,5-
CH3)2C6H3O groups. The molecule possesses a crystallographic center of symmetry and consists of zigzag
array of S]PeSeSeP]S linkages with two diphenyldithiophosphate moieties in the trans configuration.
Molecular geometries, HOMO-LUMO analysis and molecular electrostatic potential of compounds
1 and 2 are investigated by theoretical calculations using B3LYP functional with the 6-311G basis
combination set in the ground state and compared with the experimental values.
