Original Research Article
Computational Chemistry
Mehdi Alaeiyan; Chidambaram Natarajan; G Sathiamoorthy; Mohammad Reza Farahani
Abstract
Mathematical chemistry is the area of research engaged in new application of Mathematics in Chemistry. Major areas of research in mathematical chemistry include chemical graph theory. Chemical graph theory applies graph theory to mathematical modeling of chemical phenomena. If G=(V(G),E(G)) is a connected ...
Read More
Mathematical chemistry is the area of research engaged in new application of Mathematics in Chemistry. Major areas of research in mathematical chemistry include chemical graph theory. Chemical graph theory applies graph theory to mathematical modeling of chemical phenomena. If G=(V(G),E(G)) is a connected graph,where V(G) is a non-empty set of vertices and E(G) is a set of edges, then the eccentric connectivity index of G (denoted by ξ(G)) was defined as ζ(G)= where dv is the degree of a vertex v and ε(v) is its eccentricity. In this study, we investigated the eccentric connectivity index of polycyclic aromatic hydrocarbons (PAHs).
Original Research Article
Methematical Chemistry
Farkhanda Afzal; Mehmona Abdul Razaq; Deeba Afzal; Saira Hameed
Abstract
Mathematical chemistry is a branch of theoretical chemistry in which we predict the mathematical structure by means of mathematical tools. In past few decades, many studies have been conducted in this area. This theory has cooperated a significant role in the field of chemistry. The main goal of this ...
Read More
Mathematical chemistry is a branch of theoretical chemistry in which we predict the mathematical structure by means of mathematical tools. In past few decades, many studies have been conducted in this area. This theory has cooperated a significant role in the field of chemistry. The main goal of this study is to calculate the weighted entropies of penta chains. We studied the graph entropies with Randić index, Zagreb indices, atom-bond connectivity, augmented Zagreb index, geometric arithmetic index, and sum connectivity index. We obtained the weighted entropies for the graphs formed of concatenated 5-cycles in one rows and in two rows of various lengths.
Original Research Article
Methematical Chemistry
Zaheer Ahmad; Maria Naseem; Muhammad Kamran Jamil; Muhammad Kamran Siddiqui; Muhammad Faisal Nadeem
Abstract
Topological index is a type of molecular descriptor calculated based on the molecular graph of a chemical compound. Topological indices are used for developing the quantitative structure activity relationships (QSARs) in which the biological activity or other properties of the molecules are correlated ...
Read More
Topological index is a type of molecular descriptor calculated based on the molecular graph of a chemical compound. Topological indices are used for developing the quantitative structure activity relationships (QSARs) in which the biological activity or other properties of the molecules are correlated with their chemical structure. Eccentric connectivity indices are the well-known topological indices in this regards. In this research study, we computed some eccentric connectivity indices of the V-Phenylenic nanotube VPHX[p;q], these are our results.
Original Research Article
Computational Chemistry
Jia-Bao Liu; Abdul Qudair Baig; Muhammad Imran; Waqas Khalid; Muhammad Saeed; Mohammad Reza Farahani
Abstract
The molecular topological descriptors are the numerical in-variants of a molecular graph and are very useful and efficient to predict their bioactivity. Dendrimers are highly branched organic macro-molecules with successive layers or generations of branch units surrounding a central core and have many ...
Read More
The molecular topological descriptors are the numerical in-variants of a molecular graph and are very useful and efficient to predict their bioactivity. Dendrimers are highly branched organic macro-molecules with successive layers or generations of branch units surrounding a central core and have many applications in biology, medicine and drug designs. These are key molecules in nanotechnology and can be put to good use. A great variety of such indices are studied and used in theoretical chemistry and pharmaceutical researchers. Among them, a large number of indices depend only on vertex degrees of the molecular graph. A considerable amount of these vertex-degree-based topological indices can be represented as the sum of edge contributions of graph. These kind of vertex-degree-based topological indices are known as bond incident degree (BID) indices. In this paper, we determine the bond incident degree indices of complex structures in drugs called nanostar dendrimers and compute the closed formula for these indices.
Original Research Article
Methematical Chemistry
Muhammad Imran; Syed Ahtsham Ul Haq Bokhary; Sadia Manzoor; Muhammad Kamran Siddiqui
Abstract
In this article, we study the degree based molecular topological indices for some infinite families of Nanostar Dendrimers. We derive the analytical closed formulae for these classes of complex chemical networks. These results are very helpful in understanding and predicting the physico-chemical properties ...
Read More
In this article, we study the degree based molecular topological indices for some infinite families of Nanostar Dendrimers. We derive the analytical closed formulae for these classes of complex chemical networks. These results are very helpful in understanding and predicting the physico-chemical properties for these chemical structures (Nanostar dendrimers NS2[n], NS3[n], D2[n]).
Original Research Article
Organic Chemistry
Mahdi Ghanimati; Masumeh Abdoli-Senejani; Mohammad Ali Bodaghifard; Tahere Momeni Isfahani
Abstract
In this work, phosphomolybdic acid immobilized on chitosan/Fe3O4 as a green catalyst was used for the Hofmann N-alkylation of aniline derivatives with alcohols. H3PMo12O40/chitosan/Fe3O4 (PMo/Chit/Fe3O4) was prepared from the phosphomolybdic acid, chitosan, and Fe3O4 MNPs. Several secondary amines were ...
Read More
In this work, phosphomolybdic acid immobilized on chitosan/Fe3O4 as a green catalyst was used for the Hofmann N-alkylation of aniline derivatives with alcohols. H3PMo12O40/chitosan/Fe3O4 (PMo/Chit/Fe3O4) was prepared from the phosphomolybdic acid, chitosan, and Fe3O4 MNPs. Several secondary amines were synthesized from primary arylamines with electron‐donating, electron‐withdrawing groups, and alcohols in good to excellent yields. The catalyst could be separated using an external magnet and recovered without reducing its catalytic activity. The optimization of the reaction conditions was evaluated using the response surface method (RSM), involving the Box-Behnken design matrix. The simple procedure, only one byproduct (i.e., water), good to excellent yields, easy separation of the catalyst, short reaction times, and environmentally benign conditions were some advantages of this method.
Original Research Article
Analytical chemistry
Sareh Sadat Moshirian-Farahi; Hassan Ali Zamani; Mohamadreza Abedi
Abstract
A high sensitive electroanalytical-based sensor for determination of isoprenaline was fabricated by modification of carbon paste electrode (CPE) by NiO-Pt-Pd/CNTs composite as conductive mediator and n-hexyl-3-methylimidazolium hexafluoro phosphate (NHIHP) as conductive binder. The NHIHP/NiO-Pt-Pd/CNTs/CPE ...
Read More
A high sensitive electroanalytical-based sensor for determination of isoprenaline was fabricated by modification of carbon paste electrode (CPE) by NiO-Pt-Pd/CNTs composite as conductive mediator and n-hexyl-3-methylimidazolium hexafluoro phosphate (NHIHP) as conductive binder. The NHIHP/NiO-Pt-Pd/CNTs/CPE was improved the oxidation signal of isoprenaline ⁓3.47 times and reduced oxidation over-potential of drug ⁓180 mV. The pH investigation confirmed that redox behavior of isoprenaline is depended of pH solution with equal value of electron and proton in redox mechanism. The NHIHP/NiO-Pt-Pd/CNTs/CPE was successfully used for determination of isoprenaline in the concertation range 0.003-300 µM with detection limit 0.9 nM by square wave voltammetric method. The standard addition results showed powerful ability of NHIHP/NiO-Pt-Pd/CNTs/CPE as an electroanalytical tool for determination of isoprenaline in the pharmaceutical and clinical samples with recovery data 98.76-105.06%.
Original Research Article
Computational Chemistry
Zaheer Ahmad; Maria Naseem; Muhammad Kamran Jamil; Shaohui Wang; Muhammad Faisal Nadeem
Abstract
The eccentric connectivity index ECI is a chemical structure descriptor that is currently being used for modeling of biological activities of a chemical compound. This index has been proved to provide a high degree of predictability compared to some other well-known indices in case of anticonvulsant, ...
Read More
The eccentric connectivity index ECI is a chemical structure descriptor that is currently being used for modeling of biological activities of a chemical compound. This index has been proved to provide a high degree of predictability compared to some other well-known indices in case of anticonvulsant, anti-inflammatory, and diuretic activities. The ECI of an infinite class of 1-polyacenic (phenylenic) nanotubes has been recently studied. In this study, we computed Ediz eccentric index and augmented eccentric connectivity index of Titania nanotube TiO2[m;n].
![Eccentric connectivity indices of titania nanotubes TiO2[m;n]](data/ecc/coversheet/281584913241.jpg)
Original Research Article
Analytical chemistry
Amin Amraei; Afshin Akbari Dehkharghani
Abstract
Aggregation of solid particles in the drilling fluid has adverse effects on the drilling performance, including blocking drilling pipe, reducing fluid lubrication, and the blowout action. The purpose of this study was to prepare a solution for breaking the adhesion forces between the suspended solids ...
Read More
Aggregation of solid particles in the drilling fluid has adverse effects on the drilling performance, including blocking drilling pipe, reducing fluid lubrication, and the blowout action. The purpose of this study was to prepare a solution for breaking the adhesion forces between the suspended solids and drilling fluid molecules. To investigate the effect of the ultrasonic waves on the separation of solid particles from reversed emulsion fluid, in vitro studies were conducted. Drilling mud was prepared in the form of different samples and the samples were then irradiated with ultrasonic waves for 2, 5, and 10 min and the intensities of 50, 100, and 150 W/m2. To evaluate the stability of the emulsions and the efficiency of the separation process, caliper (volumetric) and density measurement methods were utilized. The results revealed increased time and intensity of the ultrasonic radiation separates the phases and fine particles from the emulsion, and also increased the stability of reversed emulsion. The increased radiation time and intensity did not have any effect on the drilling mud and only delayed the optimal operation time and energy consumption.
Original Research Article
Computational Chemistry
Farkhanda Afzal; Mustafa Naeem; Faryal Chaudhry; Deeba Afzal
Abstract
An mk-graph of a graph G can be defined by taking m≥2 copies G1,..., Gm of a graph G in which every vertex ut of copy Gt is adjacent to a corresponding vertex vs of copy Gs. An mk-graph is represented by mk(G). In this research study, we discussed some degree based topological indices (connectivity ...
Read More
An mk-graph of a graph G can be defined by taking m≥2 copies G1,..., Gm of a graph G in which every vertex ut of copy Gt is adjacent to a corresponding vertex vs of copy Gs. An mk-graph is represented by mk(G). In this research study, we discussed some degree based topological indices (connectivity indices) of subdivided mk-graph generated by path graph and comb graph. The closed formulas for computing various degree based topological indices of subdivided mk-graphs were presented.
)
