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