Distance Based Structural Descriptors of Non-conjugated Ethylene Oxide Dendritic Core Decorated with Tetraphenylethylene

Xavier, D. Antony; Julietraja, K.; A, Theertha Nair

doi:10.1080/10406638.2023.2179642

Cited by 5 publications

(4 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The topological indices of various dendrimers were studied in the past few years [28][29][30][31][32][33]. In this paper, the distancebased indices defined in Table 1 are studied for the pyrene cored dendrimers Gn : n ≥ 1 and PyGn : n ≥ 0, where n is the generation of the dendrimer.…”

Section: Introductionmentioning

confidence: 99%

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Xavier,

Baby,

Alsinai

et al. 2024

Journal of Nanomaterials

Self Cite

View full text Add to dashboard Cite

Dendrimers are highly defined hyperbranched artificial macromolecules, synthesised by convergent or divergent approach with specific applications in various fields. Dendrimers can be represented as graph models, from which a quantitative description can be drawn in relation with their structural properties. The distance-based and the degree-based descriptors have great importance and huge applications in structural chemistry. These indices together with entropy measures are found to be more effective and have found application in scientific fields. The idea of graph entropy is to characterise the complexity of graphs. The use of these graph invariants in quantitative structure property relationship and quantitative structure activity relationship studies has become of major interest in recent years. In this paper, the distance-based molecular descriptors of pyrene cored dendrimers are studied applying the technique of converting original graph into quotient graphs using Θ∗-classes. It is to be noted that, since the pyrene cored dendrimer, Gn is not a partial cube, usual cut method is not applicable. Further, various degree-based descriptors and their corresponding graph entropies of the pyrene cored dendrimers are also studied. Based on the obtained results, a comparative analysis as well as a regression analysis was carried out.

show abstract

Section: Introductionmentioning

confidence: 99%

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Xavier,

Baby,

Alsinai

et al. 2024

Journal of Nanomaterials

Self Cite

View full text Add to dashboard Cite

show abstract

“…The presence of p -phenylene units in molecules can influence their electronic and optical properties, making them important in the development of materials for applications in electronics, optoelectronics, and more. ,− It is important to note that the field of CPP and its substructure research is still evolving, and these potential applications are based on theoretical predictions and early experimental work. ,,,,,− The molecular descriptors are used to analyze these structures theoretically. In this research, the theoretical analysis of CPP and its substructure has been derived using the neighborhood sum M -polynomial-based descriptors.…”

Section: Introductionmentioning

confidence: 99%

Computation of Neighborhood M-Polynomial of Cycloparaphenylene and Its Variants

Murugan,

Julietraja,

Alsinai

2023

ACS Omega

View full text Add to dashboard Cite

In the domains of materials and chemical and physical sciences, a significant aspiration is to design and synthesize extensively conjugated macrocycles possessing precisely defined structures. This objective bears substantial promise across a wide range of scientific and technological fields. These molecules offer a unique blend of structural complexity and electronic properties that make them particularly intriguing for both theoretical and practical reasons. Cycloparaphenylene (CPP) radial π-conjugated macrocycles is a specific example of a conjugated macrocycle that has garnered significant attention in the field of chemistry and materials science. It consists of a series of benzene rings linked together in a cyclic arrangement, forming a one-dimensional structure. CPP systems have been on the rise due to their novel and captivating characteristics, encompassing properties, such as electronic properties, heightened electrical conductivity, optoelectronic traits, and mechanical properties. Given the potential applications of CPP, it becomes essential to analyze this structure from a theoretical standpoint. Molecular descriptors play a crucial role in the theoretical analysis of such structures. Research on molecular descriptors has unequivocally demonstrated their significant correlation with the diverse properties of chemical compounds. This article illustrates the neighborhood sum M -polynomial-based descriptors’ calculation using edge-partition techniques for CPP and its sidewalls consisting of pyrene and hexabenzocoronene units. The examination of these neighborhood sum M -polynomial-based descriptors for these structures has the potential to establish a foundational framework for delving deeper into CPP and its associated properties.

show abstract

“…In graph theory, topological descriptors analyze network connectivity and chemical structure using structure‐based numeric entities [16,17]. In QSPR/ QSAR study, chemo structural characterization and nanomaterial characterization have been assisted by the development of a wide variety of topological descriptors [18–21]. Using molecular descriptors, the electrochemical, photovoltaic, and photophysical properties such as toxicity, stabilities, band gap energy, absorption spectra, and so on can be predicted.…”

Section: Introductionmentioning

confidence: 99%

Quotient of quotient graph a novel approach to compute π‐conjugated dendrimer and predict its properties

Xavier,

Akhila,

Varghese

et al. 2023

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

The role of dendrimers is getting updated and grabbing immense attention in many fields. Dendrimers are used in a broad spectrum, in specific, it is widely utilized in drug delivery, for targeted carrier and specific action. Also, in drug catalysis, it improves the solubility of poorly soluble drugs and increases the stability of active ingredients within the cores. Many researchers are interested in developing new dendrimers by using various compounds. ‐conjugated dendrimers via truxenes and thienylethynylene units, are considered a promising material in the field of medicinal chemistry, bio‐organic, and environmental sciences. In QSAR/QSPR, the structural analysis of chemical compounds is examined by topological descriptors. In this article, the various distance‐based topological indices such as Wiener, Szeged, and Mostar of gradient star‐persistent ‐conjugated dendrimers are determined. Since gradient star‐persistent ‐conjugated dendrimers have odd cycles, the usual cut method is not applicable, therefore we use a new concept, the quotient of quotient graph to determine the numerical expression of various indices. An analysis of linear regression reveals that degree‐based topological descriptors predict better physicochemical properties.

show abstract

Distance Based Structural Descriptors of Non-conjugated Ethylene Oxide Dendritic Core Decorated with Tetraphenylethylene

Cited by 5 publications

References 25 publications

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Computation of Neighborhood M-Polynomial of Cycloparaphenylene and Its Variants

Quotient of quotient graph a novel approach to compute π‐conjugated dendrimer and predict its properties

Contact Info

Product

Resources

About