Centric connectivity index by shell matrices

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Abstract:

Relative centricity RC values of vertices/atoms are calculated within the Distance Detour and Cluj-Distance criteria on their corresponding Shell transforms. The vertex RC distribution in a molecular graph gives atom equivalence classes, useful in interpretation of NMR spectra. Timed by vertex valences, RC provides a new index, called Centric Connectivity CC, which can be useful in the topological characterization of graphs and in QSAR/QSPR studies.

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Journal title

volume 3  issue 1

pages  35- 43

publication date 2012-02-01

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