engleski

On the Molecular Connectivity and л-Electronic Energy in Polycyclic Hydrocarbons

The л-electronic energies, Eл, and molecular connectivity indices (connectivity index, χ , and valence connectivity index, χν ) are found to be closely correlative quantities for polycyclic conjugated hydrocarbons. It is shown that the difference between χ and χν is related to two different graph-theoretical models for depicting conjugated systems. A novel interpretation of χν is given which shows that χν should be used in the QSPR and QSAR studies involving conjugated compounds because it is based on the more realistic structural model for these systems.

л-electronic energies; molecular conectivity indeces

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