Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation

The anisotropic electrostatic parameters of truncated multipole expansion (atomic dipole and quadrupole) obtained for a series of nitrogen and phosphorus containing compounds allow for a reasonable physical interpretation and appear to be predictable in response to chemical substituent variation. These findings will be useful for prediction of anisotropic parameters in next generation force fields without the need to resort to quantum chemical calculations.