Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
2486101 | Journal of Pharmaceutical Sciences | 2007 | 16 Pages |
Abstract
The concepts of chain graph, general graph, and complete graph have been used to implement the graph framework of molecular connectivity (MC) theory. Some concepts of this theory have been addressed using “external” theoretical concepts belonging mostly to quantum or structural chemistry, with no direct counterpart in graph theory. Thus, while the concept of chain graph can be used to tackle the cisâtrans isomerism problem, the concept of pseudograph, or general graph can be used to tackle the description of the sigmaâ, piâ, and nonbonding nâelectrons. The concept of complete graph can instead be used to tackle the electron core problem of the atoms of a molecule. Graph concepts can also be used to tackle the problem of the hydrogen contribution in hydrogen depleted graphs, which are encoded by the aid of a perturbation parameter, which differentiates between compounds with similar hydrogenâsuppressed chemical graphs, like the graphs of CH3F and BH2F. These concepts have allowed redesign of a central parameter of MC theory, the valence delta, giving MC indices with improved model quality as exemplified here with different properties for each treated topic. © 2007 WileyâLiss, Inc. and the American Pharmacists Association J Pharm Sci 96:1856-1871, 2007
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Authors
Lionello Pogliani,