scholarly journals Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid

Complexity ◽  
2021 ◽  
Vol 2021 ◽  
pp. 1-16
Author(s):  
Yi-Xia Li ◽  
Abdul Rauf ◽  
Muhammad Naeem ◽  
Muhammad Ahsan Binyamin ◽  
Adnan Aslam
Keyword(s):  
Graphical Representation ◽  
Structural Features ◽  
Topological Indices ◽  
Quantitative Structure ◽  
Structure Property ◽  
Hexagonal Chain ◽  
Structure Property Relationships ◽  
Quantitative Measurements ◽  
Qsar Modelling ◽  
Quantitative Structure Property Relationships

Topological indices are quantitative measurements that describe a molecule’s topology and are quantified from the molecule’s graphical representation. The significance of topological indices is linked to their use in QSPR/QSAR modelling as descriptors. Mathematical associations between a particular molecular or biological activity and one or several biochemical and/or molecular structural features are QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships). In this paper, we give explicit expressions of two recently defined novel ev-degree- and ve-degree-based topological indices of two classes of benzenoid, namely, linear hexagonal chain and hammer-like benzenoid.

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 On Topological Descriptors of Certain Metal-Organic Frameworks

2020 ◽  
Vol 2020 ◽  
pp. 1-12
Author(s):  
Peng Xu ◽  
Mehran Azeem ◽  
Muhammad Mubashir Izhar ◽  
Syed Mazhar Shah ◽  
Muhammad Ahsan Binyamin ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Topological Indices ◽  
Butylated Hydroxytoluene ◽  
Topological Descriptors ◽  
Quantitative Structure ◽  
Structure Property ◽  
Qsar Modeling ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Metal Organic

Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. The importance of topological indices is due to their use as descriptors in QSPR/QSAR modeling. QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships) are mathematical correlations between a specified molecular property or biological activity and one or more physicochemical and/or molecular structural properties. In this paper, we give explicit expressions of some degree-based topological indices of two classes of metal-organic frameworks (MOFs), namely, butylated hydroxytoluene- (BHT-) based metal-organic ( M = Co , Fe, Mn, Cr) (MBHT) frameworks and M 1 TPyP − M 2 (TPyP =  5,10,15,20 -tetrakis(4-pyridyl)porphyrin and M 1 , M 2  = Fe and Co) MOFs.

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.

Aqueous-phase photooxygenation of enes, amines, sulfides and polycyclic aromatics by singlet (a1Δg) oxygen: prediction of rate constants using orbital energies, substituent factors and quantitative structure–property relationships

2017 ◽  
Vol 14 (7) ◽  
pp. 442 ◽  
Author(s):  
Tom M. Nolte ◽  
Willie J. G. M. Peijnenburg
Keyword(s):  
Singlet Oxygen ◽  
Molecular Orbital ◽  
Organic Solvents ◽  
Aqueous Phase ◽  
Rate Constant ◽  
Rate Constants ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships

Environmental contextTo aid the transition to sustainable chemistry there is a need to improve the degradability of chemicals and limit the use of organic solvents. Singlet oxygen, 1O2, is involved in organic synthesis and photochemical degradation; however, information on its aqueous-phase reactivity is limited. We developed cheminformatics models for photooxidation rate constants that will enable accurate assessment of aquatic photochemistry without experimentation. AbstractTo aid the transition to sustainable and green chemistry there is a general need to improve the degradability of chemicals and limit the use of organic solvents. In this study we developed quantitative structure–property relationships (QSPRs) for aqueous-phase photochemical reactions by singlet (a1Δg) oxygen. The bimolecular singlet oxygen reaction rate constant can be reliably estimated (R2 = 0.73 for naphtalenes and anthracenes, R2 = 0.86 for enes and R2 = 0.88 for aromatic amines) using the energy of the highest occupied molecular orbital (EHOMO). Additional molecular descriptors were used to characterise electronic and steric factors influencing the rate constant for aromatic enes (R2 = 0.74), sulfides and thiols (R2 = 0.72) and aliphatic amines. Mechanistic principles (frontier molecular orbital, perturbation and transition state theories) were applied to interpret the QSPRs developed and to corroborate findings in the literature. Depending on resonance, the speciation state (through protonation and deprotonation) can heavily influence the oxidation rate constant, which was accurately predicted. The QSPRs can be applied in synthetic photochemistry and for estimating chemical fate from photolysis or advanced water treatment.

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