Characteristic study of irregularity measures of some nanotubes

2019 ◽  
Vol 97 (10) ◽  
pp. 1125-1132 ◽  
Author(s):  
Zahid Iqbal ◽  
Adnan Aslam ◽  
Muhammad Ishaq ◽  
Muhammad Aamir
Keyword(s):  
Quantitative Structure ◽  
Structure Property ◽  
Know How ◽  
Molecular Graphs ◽  
Irregularity Index ◽  
Structure Property Relationships ◽  
Boiling Points ◽  
Quantitative Structure Property Relationships ◽  
Quantitative Structure Activity Relationships ◽  
Vertex Degrees

In many applications and problems in material engineering and chemistry, it is valuable to know how irregular a given molecular structure is. Furthermore, measures of the irregularity of underlying molecular graphs could be helpful for quantitative structure property relationships and quantitative structure-activity relationships studies, and for determining and expressing chemical and physical properties, such as toxicity, resistance, and melting and boiling points. Here we explore the following three irregularity measures: the irregularity index by Albertson, the total irregularity, and the variance of vertex degrees. Using graph structural analysis and derivation, we compute the above-mentioned irregularity measures of several molecular graphs of nanotubes.

scholarly journals Irregularity Indices of Dendrimer Structures Used as Molecular Disrupter in QSAR Study

2019 ◽  
Vol 2019 ◽  
pp. 1-21
Author(s):  
Zhihua Chen ◽  
Abaid ur Rehman Virk ◽  
Mustafa Habib ◽  
Tariq Javed Zia ◽  
Imran Ahmed ◽  
...  
Keyword(s):  
Logical Reasoning ◽  
Topological Indices ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qsar Study ◽  
Structure Property Relationships ◽  
Boiling Points ◽  
Hydrophobic Substances ◽  
Quantitative Structure Property Relationships ◽  
Polymeric Structures

Dendrimers are rising polymeric structures known for their flexibility in medication conveyance and high usefulness, whose properties are same biomolecules. These nanostructured macromolecules have shown potential capacities in capturing as well as conjugating the high subatomic weight hydrophilic/hydrophobic substances by host-visitor collaborations and covalent holding (prodrug approach) individually. In quantitative structure-property relationships (QSPR), topological indices are utilized to gather properties of dendrimers. Topological indices catch symmetry of dendrimer structures and give it a logical reasoning to predict properties, for instance, viscosity, boiling points, the radius of gyrations, etc. In this report, we intend to examine dendrimers through irregularity indices that are valuable in QSPR studies. We studied sixteen irregularity indices if diverse dendrimer structures.

scholarly journals Comparison of Irregularity Indices of Several Dendrimers Structures

Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 662 ◽  
Author(s):  
Dongming Zhao ◽  
Zahid Iqbal ◽  
Rida Irfan ◽  
Muhammad Anwar Chaudhry ◽  
Muhammad Ishaq ◽  
...  
Keyword(s):  
Chemical Properties ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qsar Studies ◽  
Irregularity Index ◽  
Boiling Points ◽  
Vertex Degrees ◽  
Physical And Chemical

Irregularity indices are usually used for quantitative characterization of the topological structures of non-regular graphs. In numerous problems and applications, especially in the fields of chemistry and material engineering, it is useful to be aware of the irregularity of a molecular structure. Furthermore, the evaluation of the irregularity of graphs is valuable not only for quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies but also for various physical and chemical properties, including entropy, enthalpy of vaporization, melting and boiling points, resistance, and toxicity. In this paper, we will restrict our attention to the computation and comparison of the irregularity measures of different classes of dendrimers. The four irregularity indices which we are going to investigate are σ irregularity index, the irregularity index by Albertson, the variance of vertex degrees, and the total irregularity index.

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