Molecular connectivity: intermolecular accessibility and encounter simulation.
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.
Kier
L B
LB
Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond 23298-0540, USA. kier@hsc.vcu.edu
Hall
L H
LH
D000473:Alkanes / Q000737:chemistry; D003198:Computer Simulation; D008958:Models, Molecular
D000473:Alkanes