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PubMed · 11760005

Molecular connectivity: intermolecular accessibility and encounter simulation.

L B Kier·L H Hall
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Abstract

The simple molecular connectivity indices are interpreted as summations of bond accessibilities to bimolecular encounters with another, identical molecule. To transcend this model, a molecule is treated as disjecta membra with each bond modeled as a discrete cell in a dynamic simulation of many molecules. Each bond accessibility is transformed into a cellular automata rule. The dynamics are run for each of 38 alkanes, recording the average number of cell encounters, beta. The beta values show a high correlation with the boiling points. The significance of the bond accessibilities and the concept of intermolecular encounters explaining the molecular connectivity indices is supported by these findings.

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L B Kier, L H Hall. 2001. Molecular connectivity: intermolecular accessibility and encounter simulation.. https://doi.org/10.1016/s1093-3263(01)00102-4

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