University of KashanIranian Journal of Mathematical Chemistry2228-648913320220901Topological Indices of Certain Graphs16717411206110.22052/ijmc.2022.243381.1602ENNegurShahni KaramzadehDepartment of Mathematics, Faculty of Mathematical Sciences, Shahid Beheshti University, Tehran, IranMohammad RezaDarafshehSchool of Mathematics, Statistics and Computer Science, College of Science, University of Tehran, Tehran, IranJournal Article20211223In 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.https://ijmc.kashanu.ac.ir/article_112061_c3860832461608af20c44ee0486215e2.pdfUniversity of KashanIranian Journal of Mathematical Chemistry2228-648913320220901Kirchhoff Index and Kirchhoff Energy17518511277610.22052/ijmc.2022.246278.1619ENGülistan KayaGökHakkari University, Department of Mathematics Education, Hakkari30000, Turkey0000-0001-9059-1606Journal Article20220413The Kirchhoff energy and Kirchhoff Laplacian energy for Kirchhoff matrix are examined in this paper. The Kirchhoff index with Kirchhoff Laplacian eigenvalues is defined and different inequalities including the distances, the vertices and the edges are obtained. Indeed, some bounds for the degree Kirchhoff index associated with its eigenvalues are found.https://ijmc.kashanu.ac.ir/article_112776_ff0b5665fc896372d02665d172ff67b0.pdfUniversity of KashanIranian Journal of Mathematical Chemistry2228-648913320220901Investigations of Solvent Effect on Electrochemical and Electronically Properties of Some Quinone Drugs: A Computational Study18719911279710.22052/ijmc.2022.246300.1621ENMohammad HosseinFekriDepartment of Chemistry, Faculty of Science, Ayatollah Borujerdi University, Borujerd, Iran0000-0002-1305-1902MohammadBanimahd KeyvaniDepartment of Chemistry, Payame Noor University (PNU), P. O. Box, 19395-3697, Tehran, IranMaryamRazavi MehrDepartment of Chemistry, Faculty of Science, Ayatollah Borujerdi University, Borujerd, IranFaribaEskandariDepartment of Chemistry, Payame Noor University (PNU), P. O. Box, 19395-3697, Tehran, IranNaderHabibiDepartment of Mathematics, Faculty of Science, Ayatollah Borujerdi University, Borujerd, IranJournal Article20220421Quantum 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°1/2), hardness index (η), chemical potential (μ), energy gap (Eg), and electrophilicity (ω) 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.https://ijmc.kashanu.ac.ir/article_112797_7f40a474449adfc28022a517cb09c057.pdf