An Exploratory Analysis Of Experimental Polar Tensor Data

An exploratory statistical study of 157 atomic polar tensors (APT's) taken from 50 molecules is reported. Correlations for all five APT invariants show that comparisons of APT's for different molecules can be made by using mean dipole moment derivative and anisotropy values with only a small loss of statistical information. The use of these values for comparisons with molecular structural parameter values is illustrated. The mean dipole moment derivative values correlate well with electronegativity values for various subgroups of the APT's studied. Anisotropy values can be related to the electronic environment of atoms and bonds adjacent to the atom being studied. Atoms with a polarizable lone pair or an unsaturated bond provoke larger anisotropy values for their neighboring atoms than do completely saturated atoms or bonds. The mean dipole derivative and anisotropy values provide some class discrimination that can be useful for polar tensor transference procedures. © 1989 American Chemical Society.9351728173