Browsing by Author "Manzoor, Shazia"

Now showing 1 - 4 of 4

On Computation of Entropy Measures and Their Statistical Analysis for Complex Benzene Systems
(Taylor & Francis Ltd, 2023) Wang, Xiaojiao; Hanif, Muhammad Farhan; Mahmood, Hasan; Manzoor, Shazia; Siddiqui, Muhammad Kamran; Cancan, Murat
Benzene is aromatic organic compound having six membered ring. Molecular studies provide evidence of presence of three alternative double bond providing exceptional stability to the molecule. Being basic unit of organic chemicals, benzene is widely used in pharmaceuticals, rubber, pesticides, dyes, lubricants, explosives and additives. Benzene derivatives are used in production of dyes, deodorants, pesticides, organic solvents, dispersants, plasticizers, and drugs. Keeping in view the extensive applications of benzene derivatives, we made use of QSPR analysis for predicting the multiple chemical and physical properties of organic compounds. By using SPSS software, correlation between newly introduced entropies and the Physico-chemical properties of benzene derivatives is examined. Our acquired consequences demonstrated that two physical properties of chemical structures, ie Boiling Point and enthalpy can be best predicted from the fifth ND entropy, and the other two properties namely Pie-electron Energy and molecular weight predicted from the neighborhood version of redefined first Zagreb entropy and neighborhood version of redefined second Zagreb entropy, respectively.
On Eccentricity-Based Entropy Measures for Dendrimers
(Elsevier Sci Ltd, 2021) Huang, Rongbing; Siddiqui, Muhammad Kamran; Manzoor, Shazia; Ahmad, Sarfraz; Cancan, Murat
The eccentricity-based entropy inspired by Shannon's entropy approach is the information-theoretic quantity to figure out the structural information of complex networks. The investigation for advance biomedical utilization of dendrimers has improved the synthesis of radical based molecules. Categorically, attaining radical dendrimers has initiated their use in different fields such as anti-tumor agents and as magnetic resonance imaging. The use of radical dendrimers has increased the possibility of establishing new kinds of devices based on paramagnetic axioms of organic radicals. In this article, we discussed dendrimer based on cyclotriphosphazene (N3P3) which has balanced edge groups and these are examined by EPR temperature spectrum. Firstly, we computed eccentricity-based indices and then we computed eccentricity based entropies by developing an acquaintance between these indices and their entropies. Moreover we presented our computed result numerically and graphically which leads to good importance of our contribution.
On Entropy Measures for Crystallographic Structure of Silicon-Carbon Networks
(Taylor & Francis Ltd, 2024) Liqiong, Pan; Hanif, Muhammad Farhan; Mahmood, Hasan; Siddiqui, Muhammad Kamran; Manzoor, Shazia; Cancan, Murat
Several graph features have been used to distinguish the construction of entropy-based measurements from the structure of chemical graphs and complicated networks. The graph entropy metric has piqued the interest of scientists due to its possible applicability in a variety of domains. In this paper, we look at the chemical graph of silicon-carbon SiC3-I and the crystallographic structure of silicon-carbon SiC3-II. This two-dimensional structure has the potential to revolutionize optoelectronic and electrical technologies as a direct wide band gap semiconducting material. More intriguingly, the semiconducting SiC3 sheet has a significant visible-light adsorption ability. SiC3 nanosheets have a wide range of electrical characteristics, making them ideal for nano-electronics and photo-voltaic. This advantageous molecular structure, silicon carbon, is examined. More preciously in this paper, we have computed the entropy measures for SiC3-I and SiC3-II based on the topologies indices. Some comparison work is offered in addition to the analytical analysis of the entropy measure of silicon-carbon. Bases on these numerical tables and corresponding graphs we conclude that as entropy measures are the better predicator than the topological indices of physio-chemical properties.
On Physical Analysis of Topological Co-Indices for Beryllium Oxide Via Curve Fitting Models
(Elsevier, 2023) Yang, Jun; Siddiqui, Muhammad Kamran; Bashir, Amina; Manzoor, Shazia; Eldin, Sayed M.; Cancan, Murat
Graph invariants are employed within the sciences of statistics, pattern recognition, computational ge-ometry, biochemistry, and specifically chemicals to evaluate and construct data warehouses as well as chemical structures. It is fascinating to see how numerous global features that have been established and developed within the paradigm of computational geometry present themselves in sophisticated con-nections. We examine the chemical graph of the crystal lattice of beryllium oxide (BeO) in this article. Topological co-indices are crucial tools for investigations since they serve as molecular descriptors. More-over, by connecting degree-based topological co-indices like, the first and second Zagreb co-indices, the atom bond connectivity co-index, the geometric arithmetic co-index, the forgotten co-index, the Balaban co-index, the augmented co-index, etc. We can determine how much heat of formation was required to build these structures BeO by analysing the curve fitting methods for heat of formation.(c) 2023 Elsevier B.V. All rights reserved.