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Overall connectivity--a next generation molecular connectivity
1Department of Marine Sciences, Texas A&M University, Galveston 77551, USA. bonchevd@aol.com
Journal of Molecular Graphics & Modelling
|January 5, 2002
Summary
This study introduces overall connectivity indices, building upon molecular connectivity concepts. These new topological indices effectively model physicochemical properties and show promise for QSPR/QSAR applications.
Area of Science:
- Cheminformatics
- Computational Chemistry
- Quantitative Structure-Property Relationships (QSPR)
Background:
- Molecular connectivity is a key concept in chemical graph theory.
- Existing methods like Randić's function and subgraph characterization have limitations.
- There is a need for advanced topological indices to capture molecular complexity.
Purpose of the Study:
- To analyze the development of molecular connectivity concepts.
- To introduce and define overall connectivity indices and related metrics.
- To demonstrate the utility of these novel indices in modeling physicochemical properties.
Main Methods:
- Analysis of Randić's inverse-square-root function and subgraph characterization.
- Development of definitions for overall connectivity index, eth-order overall connectivities, and overall connectivity vector.
- Calculation of topological indices for chemical graphs, including valence overall connectivities for heteroatom-containing molecules.
- Modeling physicochemical properties of alkanes using the novel indices.
Main Results:
- Overall connectivities increase with molecule size, branching, and cyclicity.
- Valence overall connectivities were constructed for molecules with heteroatoms.
- The novel indices demonstrated usefulness in modeling physicochemical properties of alkanes.
- Favorable comparisons were made with existing molecular connectivity and other probe connectivity functions.
Conclusions:
- The novel overall connectivity indices offer a promising advancement over existing molecular connectivity paradigms.
- These indices show significant potential for applications in quantitative structure-property/activity relationships (QSPR/QSAR).
- Revisiting the molecular connectivity paradigm is warranted based on these findings.
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