Graduate Thesis Or Dissertation
 

Molecular connectivity : an application of chemical graph theory

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https://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/jm214r24z

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  • Molecular connectivity is a topological descriptor of a molecule. It has been used as an independent variable to describe biological activities, physicochemical parameters (melting points, boiling points, partition coefficients) and chromatographic retention indices. There are inherent problems in using molecular connectivity. A zero connectivity term has two opposing meanings: 1) The connectivity term does not exist in a specific molecule and 2) The molecule is approaching infinite connectivity. This thesis is divided into four parts. Part I describes a study in which two methods of calculating molecular connectivity indices were evaluated. These were the traditional reciprocal square root and nontraditional approach. In each case, two involving biological responses and a third using connectivity to predict octanol-water partition coefficients, the molecular connectivity indices calculated by the traditional reciprocal square root method yielded superior results. This method of calculating indices was used for parts II IV of this thesis. Part II describes a study correlating molecular connectivity indices with gas chromatographic retention indices (Kovats indices) on two sets of compounds, 144 saturated aliphatic hydrocarbons and 53 monounsaturated hydrocarbons. Using subsets from both populations of hydrocarbons, it was shown that the actual regression models using connectivity indices as independent variables are dependent on the particular compounds used to construct the regression equation. Part III compares the relative usefulness of partition coefficients and first order molecular connectivity indices in predicting gas chromatographic retention indices. In general both are equally effective. Both approaches are incapable of distinguishing between sets of alkane isomers with differing branching positions, alkene isomers with differing locations of double bonds, and cis and trans alkene isomers. Part IV examines the relationship of molecular connectivity with extrapolated R[subscript M] and log k' values in liquid chromatography of two sets of phenolic compounds. While good correlations were obtained, it was shown again that the choice of significant molecular connectivity indices is dependent on the particular set of compounds being evaluated.
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  • File scanned at 300 ppi (Monochrome) using Capture Perfect 3.0 on a Canon DR-9050C in PDF format. CVista PdfCompressor 4.0 was used for pdf compression and textual OCR.
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