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Molecular connectivity V: connectivity series concept applied to density

L B Kier, W J Murray, M Randić

Journal of Pharmaceutical Sciences

|August 1, 1976

Summary

This study introduces an expanded connectivity index (chi) to analyze molecular density. Findings reveal correlations using two series terms, with a constant near the phase volume, suggesting potential significance.

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Area of Science:

* Molecular modeling and computational chemistry.
* Quantitative Structure-Property Relationships (QSPR).

Background:

* The connectivity index (chi) is a valuable descriptor in chemical graph theory.
* Previous applications of the connectivity index have limitations in capturing complex molecular properties.

Purpose of the Study:

* To introduce and apply an expanded series of the connectivity index (chi).
* To investigate the relationship between the expanded connectivity index and molecular density.
* To explore the significance of the regression equation constant in relation to phase volume.

Main Methods:

* Development and application of an expanded series for the connectivity index.
* Correlation analysis using two terms from the expanded series.

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* Examination of regression constants across three distinct studies.

Main Results:

* Successful application of the expanded connectivity index to analyze molecular density.
* Significant correlations were identified using two terms of the expanded series.
* The regression equation constant was found to be consistently close to the phase volume (0.7402).

Conclusions:

* The expanded connectivity index provides a more nuanced approach to molecular characterization.
* The observed proximity of the regression constant to the phase volume warrants further investigation.
* This work lays the foundation for advanced QSPR studies utilizing extended molecular descriptors.