Comparing the molecular graph degeneracy of Wiener, Harary, Balaban, Randi´c and ZEP topological indices

BERINDE, ZOITA-MARIOARA

doi:10.37193/cmi.2014.02.02

Cited by 2 publications

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“…In this work, the values of ZEP index for 84 carboxylic acids were calculated (the four other acids will be used in the validation process of our QSPR models). Note that all these values are different from each other, which also indicates the fact that ZEP index also has a good discrimination power, see also [22].…”

Section: The Zep Indexmentioning

confidence: 93%

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QSPR Models for the Molar Refraction, Polarizability and Refractive Index of Aliphatic Carboxylic Acids Using the ZEP Topological Index

Berinde

2021

Symmetry

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The molar refraction, polarizability, and refractive index for a series of monocarboxylic, dicarboxylic, and unsaturated monocarboxylic acids, having a symmetric or asymmetric structure, were investigated by the application of quantitative structure property relationship (QSPR) technique. We used a linear regression method and a single molecular descriptor, the ZEP topological index, calculated in a simple manner, with the help of weighted electronic distances, and also calculated on the basis of the chemical structure of the molecules. The high-quality performance and predictive ability of the QSPR models obtained were validated by means of specific validation techniques: y-randomization test, the leave-one-out cross validation procedure, and external validation. The investigated properties are well modeled (with r2 > 0.99) by the ZEP index, using the regression analysis as a statistical tool for developing reliable QSPR models. Our approach provides an alternative technique to the existing additive methods for predicting the molar refraction and polarizability of carboxylic acids, which is essentially based on the summation of atom and/or functional group contributions or bond contributions, and of some correction increments.

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Section: The Zep Indexmentioning

confidence: 93%

“…We note that the ZEP index has been studied by the author in various contexts, in order to check its correlation power with several properties, and it has provided good correlation parameters [20][21][22].…”

Section: The Zep Indexmentioning

confidence: 99%

QSPR Models for the Molar Refraction, Polarizability and Refractive Index of Aliphatic Carboxylic Acids Using the ZEP Topological Index

Berinde

2021

Symmetry

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Product version of reciprocal Gutman indices of composite graphs

Pattabiraman¹

2017

CMI

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Comparing the molecular graph degeneracy of Wiener, Harary, Balaban, Randi´c and ZEP topological indices

Abstract: The aim of this paper is to show that the ZEP topological index has better discrimination power than four well known topological indices in molecular chemistry: Balaban index, Harary index, Randic index, and Wiener index.

Cited by 2 publications

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QSPR Models for the Molar Refraction, Polarizability and Refractive Index of Aliphatic Carboxylic Acids Using the ZEP Topological Index

QSPR Models for the Molar Refraction, Polarizability and Refractive Index of Aliphatic Carboxylic Acids Using the ZEP Topological Index

Product version of reciprocal Gutman indices of composite graphs

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