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.pdfUniversity of KashanIranian Journal of Mathematical Chemistry2228-648913320220901Resolving Topological Indices of Graphs20122611287510.22052/ijmc.2022.242888.1567ENBadekaraSooryanarayanaDepartment of Mathematics, Dr. Ambedkar Institute of Technology, Bengaluru, Pin 560
056, India0000-0002-2835-2855Sogenahalli BoraiahChandrakalaDepartment of Mathematics, Nitte Meenakshi Institute of Technology, Bengaluru, Pin 560
064, IndiaGujar RavichandraRoshiniDepartment of Mathematics, Nagarjuna College of Engineering and Technology, Bengaluru, Pin 562110, India0000-0002-6346-1504Mallappa VishuKumarDepartment of Mathematics, Reva University, Bengaluru, Pin 560 064, IndiaJournal Article20210613Topological indices are graph invariants most suitable for underlined structures of chemical compounds. Most of the topological indices are defined on the well-known graph concepts such as degree of a vertex, distances, eccentricity of a vertex etc. In this paper, new type of degree of a vertex is defined with the aid of resolving property of the graph as the minimum cardinality of a resolving set containing that vertex. The mathematical properties of this newly defined degree is established with the help of standard graphs and an attempt to analyze its applicability in chemical compounds are carried by taking silicate structures.https://ijmc.kashanu.ac.ir/article_112875_f97b6309c0b37b068268e2ce35cf6bc5.pdfUniversity of KashanIranian Journal of Mathematical Chemistry2228-648913320220901Development of Mathematical Methods of DFT by Using the Physical Chemistry Parameters of Quinolines C26H23ClN4 and C26H23FN422723711287810.22052/ijmc.2022.246403.1627ENRahimEsmkhaniDepartment of Chemistry, Khoy Branch, Islamic Azad University, Khoy, Iran0000-0002-3672-089XMounesHanaforoushDepartment of Chemistry, Khoy Branch, Islamic Azad University, Khoy, IranJournal Article20220522Quinolones are synthetic compounds which are part of the antibiotics family. Quinolines were first obtained in 1834 and isoquinolines were obtained from coal tar in 1885. In this paper, exchange and correlation energies of C<sub>26</sub>H<sub>23</sub>ClN<sub>4</sub> and C<sub>26</sub>H<sub>23</sub>FN<sub>4</sub> are calculated by using the DFT methods with STO-3G, 3-21G, 6-31G, 6-311G and 6-21G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed by using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange energy with the number of primitives. The chemical reactivity of the C<sub>26</sub>H<sub>23</sub>ClN<sub>4</sub> and C<sub>26</sub>H<sub>23</sub>FN<sub>4</sub> have been investigated at B3LYP/6-31G (d) level of theory. The band gap energy, total energy (E), chemical hardness (η), electronic chemical potential (μ), and global electrophilicity index (ω), ionization potential (IP) and electron affinity (EA) for the C<sub>26</sub>H<sub>23</sub>ClN<sub>4</sub> and C<sub>26</sub>H<sub>23</sub>FN<sub>4</sub> have been calculated for the chemical activity of the above molecules. According to the results, the C<sub>26</sub>H<sub>23</sub>ClN<sub>4</sub> molecule is more stable and the chemical activity of C<sub>26</sub>H<sub>23</sub>FN<sub>4</sub> is greater.https://ijmc.kashanu.ac.ir/article_112878_8841916c38d2a12f309effc44088cda4.pdf