GEOMETRY-DEPENDENT CHARACTERISTIC-POLYNOMIALS OF MOLECULAR-STRUCTURES

A new approach is presented to characterize the topological and geometric information contained in chemical structures. Characteristic polynomials which depend on the geometries of chemical structures are proposed. It is shown that elegant computational procedures could provide geometry-dependent characteristic polynomials. The newly developed polynomials differentiate iso-spectral structural graphs and can be extended to encompass stereochemistry. © 1990.