1. Prediction of molecular flexibility in halogenated alkanes via fractal dimensionality
- Author
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H. Kumazaki and Dennis H. Rouvray
- Subjects
Alkane ,chemistry.chemical_classification ,Flexibility (engineering) ,Series (mathematics) ,Chemistry ,Applied Mathematics ,Context (language use) ,General Chemistry ,Boiling point ,Fractal ,Chemical physics ,Halogen ,Organic chemistry ,Molecule - Abstract
The topological connectedness and experimentally determined boiling point for each of a series of halogenated normal alkane molecules were used to derive fractal dimensionalities of these molecules by a simplified version of the method of Rouvray and Pandey. The results, which relate to the time-averaged molecular conformations of the species in the bulk liquid phase, were then used to obtain estimates of the flexibility of the molecules in question. The effects of the halogen atoms are pronounced and reveal a number of interesting trends. Such analysis is of particular value in the medical context, since perfluorinated alkanes and other perfluorinated species are now being employed widely in medical operations as substitutes for body fluids.
- Published
- 1991
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