Investigation of novel topological indices and their applications in organic chemistry

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2009

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Gümüş, Selçuk

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Numerical descriptors, beginning with Wiener, and then named topological indices by Hosoya, have gained gradually increasing importance along with other descriptors for use in QSAR and QSPR studies. Being able to estimate the physical or chemical properties of a yet nonexistent substance as close as possible is very important due to huge consumption of time and money upon direct synthesis. In addition, one may face safety problem as in the case of explosives. There have been almost hundred topological indices so far in the chemical graph theory literature. However, there is no topological index which is generalizable to all kinds of molecules. In the present study, a novel topological index (TG Index) has been developed and applied to a wide range of organic molecules including explosives for modeling their physical, structural and molecular orbital properties. The index yielded quite successful correlation data with most of the properties considered in this study.

Subject Keywords

Chemistry, Organic

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http://etd.lib.metu.edu.tr/upload/2/12611019/index.pdf
https://hdl.handle.net/11511/19114

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Graduate School of Natural and Applied Sciences, Thesis

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Citation Formats

S. Gümüş, “Investigation of novel topological indices and their applications in organic chemistry,” Ph.D. - Doctoral Program, Middle East Technical University, 2009.