فهرست مطالب

Mathematical Chemistry - Volume:13 Issue: 3, Summer 2022

Iranian Journal of Mathematical Chemistry
Volume:13 Issue: 3, Summer 2022

  • تاریخ انتشار: 1401/09/24
  • تعداد عناوین: 5
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  • Negur Shahni Karamzadeh *, MohammadReza Darafsheh Pages 167-174

    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.

    Keywords: Wiener index, hyper-Wiener index, Hamming graph, Paley graph, Boolean lattice
  • Gülistan Gök * Pages 175-185
    The 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.‎
    Keywords: Kirchhoff index, Degree Kirchhoff index, Energy
  • MohammadHossein Fekri *, Mohammad Banimahd Keyvani, Maryam Razavi Mehr, Fariba Eskandari, Nader Habibi Pages 187-199

    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°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.

    Keywords: Gaussian 09, Electrode potential, Energy gap, Chemical potential, Solvent effect
  • Badekara Sooryanarayana *, Sogenahalli Chandrakala, Gujar Ravichandra Roshini, Mallappa Kumar Pages 201-226
    Topological 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.
    Keywords: resolving set, topological index, Zagreb index
  • Rahim Esmkhani *, Mounes Hanaforoush Pages 227-237
    Quinolones 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 C26H23ClN4 and C26H23FN4 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 C26H23ClN4 and C26H23FN4 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 C26H23ClN4 and C26H23FN4 have been calculated for the chemical activity of the above molecules. According to the results, the C26H23ClN4 molecule is more stable and the chemical activity of C26H23FN4 is greater.
    Keywords: Quinolones, DFT, Primitive, Exchange, Correlation Energy, chemical activity