Crystal density prediction for cyclic and cage compounds

Abstract

Politzer's approach was extended to predict the crystal densities of cyclic and cage molecules with quantum mechanics (QM) calculated surface electrostatic properties. It was found that there is significant improvement in density prediction for cage molecules by replacing the surface area with molecular volume. The best rms deviations of calculated values using molecular volume are 0.118 g cm⁻³ and 0.068 g cm⁻³ from the experimental values of cyclic and cage compounds respectively.