Spectral moments of the edge adjacency matrix in molecular graphs. 3. Molecules containing cycles

1998

A substructural approach to quantitative structure−property relationships based on the spectral moments of the edge adjacency matrix is extended to molecules containing cycles. Spectral moments are expressed as linear combinations of structural fragments of any kind of nonweighted graphs. The boiling points of a series of 80 cycloalkanes was well-described by the present approach. The predictive power of the model was proved by using a test set of another 26 compounds. An equation that expresses the contribution of the different fragments of the molecules to the boiling point was obtained.

Special issue on the occasion of the International Workshop on Complex Networks and their Applications

2014