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Abstract
The most significant tool of mathematical chemistry is the numerical descriptor called topological index. Topological indices are extensively used in modelling of chemical compounds to analyse the studies on quantitative structure activity/property/toxicity relationships and combinatorial library virtual screening. In this work, an attempt is made in defining three novel descriptors, namely, neighborhood geometric-harmonic, harmonic-geometric, and neighborhood harmonic-geometric indices. Also, the aforementioned three indices along with the geometric-harmonic index are tested for physicochemical properties of octane isomers using linear regression models and computed for some carbon nanotubes.
Highlights
From the last two decades, topological indices (TIs) are identified and used in pharmacological medicine, bioinorganic chemistry, toxicity, and theoretical chemistry and are used for correlation analysis [7,8,9,10,11]
Distance-based TIs are used in QSAR analysis, Journal of Chemistry while chirality descriptors are introduced based on molecular graphs [16]
E main use of alkanes is found in crude oil such as petroleum, cooking gas, pesticides, and drug synthesis. e compounds that contain absolutely the same number of atoms but their arrangement differs are termed as isomers
Summary
From the last two decades, topological indices (TIs) are identified and used in pharmacological medicine, bioinorganic chemistry, toxicity, and theoretical chemistry and are used for correlation analysis [7,8,9,10,11]. To compute defined indices for carbon nanotubes such as C4C8(S), C4C8(R), and H-naphthalenic nanosheets
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