Molecular structure and electrical properties of some phosphonates, phosphine-oxides and phosphates

Dipole moments and molar Kerr constants of several phosphonates, phosphine-oxides and phosphates were measured in benzene solution and calculated both quantum-chemically and by the dipole and tensor-additive scheme. The data indicate that the compounds exist in thermodynamical equilibrium of several conformers. A single experimental or theoretical approach cannot independently identify the prevailing molecular structures. Only a combined analysis of the three types of data on the experimental and calculated dipole moments and molar Kerr constants allowed us to fully characterize the conformational properties of the phosphonate, phosphine-oxide and phosphate compounds under investigation.