Current Organic Synthesis - Volume 21, Issue 3, 2024

Background: In connection with the study of chemical graph theory, it has been explored that a single number can capture the numerical representation of a molecular structure, and this number is known as a topological property (index). Objective: This study aimed to explore a few Zagreb topological properties for four hexa organic molecular structures (hexagonal, honeycomb, silicate, and oxide) based on the vale Read More

Background: Chemical graph theory is a sub-branch of mathematical chemistry, assuming each atom of a molecule is a vertex and each bond between atoms as an edge. Objective: Owing to this theory, it is possible to avoid the difficulties of chemical analysis because many of the chemical properties of molecules can be determined and analyzed via topological indices. Due to these parameters, it is possible to determine th Read More

Background: Topological indices (TIs) are mathematical formulas that are applied in mathematical chemistry to predict the physical and chemical properties of various chemical structures. In this study, three different types of polycyclic aromatic hydrocarbon structures (PAHs) (i.e., Hexa-peri-hexabenzocoronene, Dodeca-benzo-circumcoronene, and Hexa-cata- hexabenzocoronene) are studied with the help of the different co Read More

In this work, we studied the problem of determining the values of the Zagreb indices of all the realizations of a given degree sequence. Methods: We first obtained some new relations between the first and second Zagreb indices and the forgotten index sometimes called the third Zagreb index. These relations also include the triangular numbers, order, size, and the biggest vertex degree of a given graph. As the first Zagr Read More

Background: Cheminformatics is a fascinating emerging subfield of chemical graph theory that studies quantitative structure-activity and property relationships of molecules and, in turn, uses these to predict the physical and chemical properties, which are extremely useful in drug discovery and optimization. Knowledge discovery can be put to use in pharmaceutical data matching to help in finding promising lead compounds. Read More

Background: The concept of Hückel molecular orbital theory is used to compute the graph energy numerically and graphically on the base of the status of a vertex. Objective: Our aim is to explore the graph energy of various graph families on the base of the status adjacency matrix and its Laplacian version. Methods: We opt for the technique of finding eigenvalues of adjacency and Laplacian matrices constructed on the bas Read More

Background: The omega index has been recently introduced to identify a variety of topological and combinatorial aspects of a graph with a new viewpoint. As a continuing study of the omega index, by considering the incidence of edges and vertices to the adjacency of the vertices, in this paper, we have introduced the second omega index Ω2 and then computed it over some well-known graph classes. Methods: Many com Read More

Introduction: Pyrazolo-quinolinones (PQs) are a versatile class of Organic chemistry and it was found that they have very advanced functionally promising as selective compounds due to their scaffold and demonstrated low toxicity and considerable clinical promise. Moreover, these compounds have an important role in different applications such as analytical reagents, technical, pharmaceutical development, and bio Read More

The study aimed to obtain relationships between the omega invariants of a graph and its complement. We used some graph parameters, including the cyclomatic numbers, number of components, maximum number of components, order, and size of both graphs G and G. Also, we used triangular numbers to obtain our results related to the cyclomatic numbers and omega invariants of G and G. Several bounds for the ab Read More

The synthesis of coumarin derivatives has been an essential topic since its discovery in 1820. In bioactive compounds, the coumarin moiety serves as a backbone, as many such bioactive compounds with the coumarin moiety play a significant role in their bioactivities. Given this moie-ty's relevance, several researchers are developing fused-coumarin derivatives to create new drugs. Mostly the approach done for this purpo Read More

A series of reactive disperse dyes bearing azo and cyanuric groups were synthesized, and their structures were established using spectral and elemental analyses. Methods: The IR, 1H NMR, and DFT studies indicated that the prepared reactive disperse dyes predominately exist as hydrazone tautomers. The electronic absorption spectra in methanol were observed and compared to those computed using B3LYP/6-3 Read More

Background: Bimetallic catalysis plays a major role in boosting the catalytic performance of monometallic counterparts due to the synergetic effect. Materials and Methods: In the present study, we have exploited ZrCl4:Mg(ClO4)2 as an efficient bimetallic catalyst for the synthesis of a few biologically relevant N-substituted decahydroacri-dine-1,8-diones and xanthene-1,8-diones under solvent-free conditions. The complete Read More