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Significance of the fourth atom bond connectivity index in predicting the physicochemical properties of polycyclic aromatic hydrocarbons
Published:
24 December 2021
by MDPI
in MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
congress NANOBIO.MAT-07: Nanotech., Biomed. Eng., & Mat. Sci. Congress, Birmingham & Portsmouth, UK-Jackson & Fargo, USA, 2021.
https://doi.org/10.3390/mol2net-07-12099
(registering DOI)
Abstract:
Chemical graph theory mainly deals with quantitative structure-activity (QSAR) and structure property relationships (QSPR) studies. A large number of topological indices have been introduced by various eminent researchers. These are found to be useful in those studies. In this paper, we focused on the fourth atom bond connectivity index and how it can be used for the accurate prediction of physicochemical properties of polycyclic aromatic hydrocarbons, considered as graphene fragments. These properties were boiling point, molar entropy, acentric factor, logarithm of octanol-water partition coefficient, and Kovats retention index.
Keywords: Fourth atom bond connectivity index; Physicochemical properties of benzenoid hydrocarbons; Hexagonal lattice network