Iranian Journal of Mathematical Chemistry
https://ijmc.kashanu.ac.ir/
Iranian Journal of Mathematical Chemistryendaily1Thu, 01 Sep 2022 00:00:00 +0430Thu, 01 Sep 2022 00:00:00 +0430Topological Indices of Certain Graphs
https://ijmc.kashanu.ac.ir/article_112061.html
In this paper we first consider and study certain edge-transitive connected graphs, such as the Hamming graphs, the Paley graphs and the Boolean lattice. Then as a consequence, we obtain the Wiener and the hyper-Wiener indices of these graphs.Kirchhoff Index and Kirchhoff Energy
https://ijmc.kashanu.ac.ir/article_112776.html
The Kirchhoff energy and Kirchhoff Laplacian energy for Kirchhoff matrix are examined in this paper&lrm;. &lrm;The Kirchhoff index with Kirchhoff Laplacian eigenvalues is defined and different inequalities including the distances&lrm;, &lrm;the vertices and the edges are obtained&lrm;. &lrm;Indeed&lrm;, &lrm;some bounds for the degree Kirchhoff index associated with its eigenvalues are found.&lrm;Investigations of Solvent Effect on Electrochemical and Electronically Properties of Some Quinone Drugs: A Computational Study
https://ijmc.kashanu.ac.ir/article_112797.html
Quantum mechanics computations were performed for some quinones drugs using Gaussian 09 and density functional theory at the B3LYP/6-311G* level in liquid and in the phase of gas. The model of the polarized continuum is applied to measure solvation energies. Electrode potentials (E&deg;1/2), hardness index (&eta;), chemical potential (&mu;), energy gap (Eg), and electrophilicity (&omega;) of some important quinone derivatives in three solvents with different polarities (MeOH, DMSO, and THF) have been calculated. Consequences show that this approach could be advantageous in our prognosis of the electrode potentials of molecules in various solvents. We have demonstrated the 2, 5-dimethyl-1, 4-benzoquinone is more reactive than the anthraquinone and phenyl-1, 4-benzo quinone. Also, its antioxidant activity is larger than that of the other quinone-based drugs.