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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Computer-...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Journal of Computer-Aided Molecular Design
Article . 2003 . Peer-reviewed
License: Springer Nature TDM
Data sources: Crossref
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The nature of topological parameters. I. Are topological parameters `fundamental properties'?

Authors: Marvin Charton;

The nature of topological parameters. I. Are topological parameters `fundamental properties'?

Abstract

Topological parameters are often used descriptors in QSAR and QSPR studies. Though easily generated from an appropriate algorithm useful in developing predictive models they are not readily interpretable. Though every molecule has an intrinsic topology it is not clear whether topological parameters are 'fundamental' properties or not. The results of correlations of various properties of sets of molecules with constant topology shows that are a function of the polarizability a alone in the case of nonpolar molecules and of both dipole moment mu and polarizability alpha in the case of polar molecules. Properties studied include melting point, boiling point, critical temperature, heat of melting, heat of vaporization, solubilties of gases in various solvents, and the ratio of the Van der Waals constants (a/b). Types of molecules studied include monatomic (rare gases), diatomic, trigonal pyramidal, and tetrahedral. Our results show that these properties are successfully modeled by alpha and mu. As they are isotopological in each data set they cannot be modeled by topological parameters. It follows then that topological parameters do not have a direct cause and effect relationship with these properties and therefore are not fundamental parameters. The conclusion of Kier and Hall that they represent electron accessibility is incorrect. Topological parameters are composite parameters representing counts of the numbers of atoms, bonds, electrons, and branching.

Related Organizations
Keywords

Models, Molecular, Chemical Phenomena, Molecular Structure, Chemistry, Physical, Molecular Conformation, Quantitative Structure-Activity Relationship, Thermodynamics

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Found an issue? Give us feedback
citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
14
Average
Average
Top 10%
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