Chemical applications of graph theory. Part I. Fundamentals and topological indices

Abstract

This paper attempts to introduce the reader to the topographical index.

Structural Relationship Study of Octanol-Water Partitioning Coefficients and Total Biodegradation of Barbiturate Medicines by Randić Descriptor

“…[29][30][31][32][33][34] Numerous studies have been made relating to the above mentioned fields by using what are called topological indices (TI). [34,35] In this study, will be considered the relationship of Randić index, for molecular description of structure-property relationship studies for the logarithm of calculated Octanol-Water partitioning coefficients and total biodegradation (logK ow and TB d (mol/h), respectively) in Barbiturate compounds (1-17).…”

Molecular Interactions in Chromatographic Retention: A Tool for QSRR/QSPR/QSAR Studies

“…Firstly, the molecules were represented by hydrogen-suppressed molecular graphs based on chemical graph theory (Hansen & Jurs, 1988) where the carbon atoms were considered as vertexes of the molecular graph of these compounds. The contribution of each carbon atom to the chromatographic retention is represented by a single symbol, Ci, as can be observed from Eq.…”

“…For this reason the index is denominated semi-empirical. The representation of the molecules was based on the molecular graph theory, where the carbon atoms are considered as the vertexes of the graph and the hydrogens are suppressed (Hansen & Jurs, 1988). Thus, it is called a topological index.…”

Free energies, kinetics, and photoelectron-transfer properties, and theoretical and quantitative structural relationship studies of [SWCNT(5,5)-armchair-C n H20][R] (R = η2-C m Pd(dppf), η2-C m Pd(dppr), and η2-C m Pd(dppcym)2, n = 20 to 300 and m = 60 and 70) nanostructure complexes

“…Any extrapolation of results from one compound to other compounds must take into account considerations based on a Quantitative Structural Analysis Relationship Study, which mostly depends on the similarity of the physical and chemical properties of the compounds in question. Numerous studies in the above areas have also used topological indices [31][32][33][34][35]. In previous studies, the relationship between the D U index and electron affinity, reduction potential ( [28][29][30]36] was assessed.…”