ELECTRONIC-STRUCTURES AND GEOMETRICAL PARAMETERS OF SIMPLE METHYL-DERIVATIVES OF HYDROXYLAMINE, PHOSPHINE OXIDE, AND PHOSPHINE SULFIDE

The MNDO/H approximation has been used in calculations on the geometri cal parameters and some physicochemical characteristics of methyl deri vatives of hydroxylamine, phosphine oxide, and phosphine sulfide. Esti mates have been obtained on the bond lengths, effective atomic charges , and bond orders. Calculations have been done on the enthalpies of fo rmation, dipole moments, and ionization potentials. Some trends have b een identified in the structural characteristics when protons are repl aced by CH3 groups in the tautomeric forms of hydroxylamine, phosphine oxide, and phosphine sulfide.