Molecular Structural Descriptors of Donut Benzenoid Systems

References

• D. Bonchev, Chemical Graph Theory: Introduction and Fundamentals (Boca Raton, FL: CRC Press, 1991).
   Google Scholar
• Mamta Thakur, Abhilash Thakur, and Krishnan Balasubramanian, “QSAR and SAR Studies on the Reduction of Some Aromatic Nitro Compounds by Xanthine Oxidase,”Journal of Chemical Information and Modeling 46, no. 1 (2006): 103–10.
   PubMed Web of Science ®Google Scholar
• Kunwar P. Singh, Shikha. Gupta, Nikita. Basant, and Dinesh. Mohan, “QSTR Modeling for Qualitative and Quantitative Toxicity Predictions of Diverse Chemical Pesticides in Honey Bee for Regulatory Purposes,” Chemical Research in Toxicology 27, no. 9 (2014) : 1504–15.
   PubMed Web of Science ®Google Scholar
• C. Hansch, A. Leo, and D. Hoekman, “Exploring QSAR. Fundamentals and Applications in Chemistry and Biology,” Journal of Medicinal Chemistry 39, no. 5 (1996) : 1189–90.
   Google Scholar
• J. Leszczynski, Challenges and Advances in Computational Chemistry and Physics (Berlin: Springer, 2017).
   Google Scholar
• M. Hamadache, A. Amrane, O. Benkortbi, S. Hanini, L. Khaouane, and C. S. Moussa, “Environmental toxicity of pesticides, and its modeling by QSAR approaches in Advances in QSAR modeling,” Challenges and Advances in Computational Chemistry and Physics, edited by K. Roy (Cham, Switzerland: Springer, 2017), 471–501.
   Google Scholar
• J. J. Villaverde, B. Sevilla-Morán, C. López-Goti, J. L. Alonso-Prados, and P. Sandín-España, “Considerations of nano-QSAR/QSPR Models for Nanopesticide Risk Assessment within the European Legislative Framework,” The Science of the Total Environment 634 (2018): 1530–9.
   PubMed Web of Science ®Google Scholar
• H. van de Waterbeemd, R. E. Carter, G. Grassy, H. Kubinyi, Y. C. Martin, M. S. Tute, and P. Willet, “Glossary of Terms Used in Computational Drug Design (IUPAC Recommendations),”Pure and Applied Chemistry 69, no. 5 (1997): 1137–52.
   Web of Science ®Google Scholar
• M. V. Diudea, QSPR/QSAR Studies by Molecular Descriptors (New York: Nova Science Publishers, 2001).
   Google Scholar
• Rodrigo D. Tosso, Marcela Vettorazzi, Sebastian A. Andujar, Lucas J. Gutierrez, Juan C. Garro, Emilio Angelina, Ricaurte Rodríguez, Fernando D. Suvire, Manuel Nogueras, Justo Cobo, et al. “The Electronic Density Obtained from a QTAIM Analysis Used as Molecular Descriptor. A Study Performed in a New Series of DHFR Inhibitors,” Journal of Molecular Structure 1134, (2017) : 464–74.
   Web of Science ®Google Scholar
• J. Devillers and A. T. Balaban, Topological Indices and Related Descriptors in QSAR and QSPR (Amsterdam, Netherlands: Gordon and Breach, 1999).
   Google Scholar
• K. Balasubramanian and S. P. Gupta, “Quantum Molecular Dynamics, Topological, Group Theoretical and Graph Theoretical Studies of Protein-Protein Interactions,” Current Topics in Medicinal Chemistry 19no. 6 (2019): 426–43.
   PubMed Web of Science ®Google Scholar
• I. Gutman and S. J. Cyvin, Introduction to the theory of benzenoid hydrocarbons (Berlin/Heidelberg, Germany: Springer Science and Business Media, 2012).
   Google Scholar
• S. J. Cyvin, J. Brunvoll, and B. N. Cyvin, Coronoids and Coronoid-Like Systems (Berlin: Springer-Verlag, 1991).
   Google Scholar
• J. Cioslowski, “Additive Nodal Increments for Approximate Calculation of the Total π-Electron Energy of Benzenoid Hydrocarbons,” Theoretica Chimica Acta 68, no. 4 (1985): 315–9.
   Google Scholar
• T. Parsons-Moss, S. Jones, J. Wang, Z. Wu, E. Uribe, D. Zhao, and H. Nitsche, “Reduction of Plutonium in Acidic Solutions by Mesoporous Carbons,” Journal of Radioanalytical and Nuclear Chemistry 307, no. 3 (2016): 2593–601.
   Web of Science ®Google Scholar
• U. Beser, M. Kastler, A. Maghsoumi, M. Wagner, C. Castiglioni, M. Tommasini, A. Narita, X. Feng, and K. Müllen, “A C216-Nanographene Molecule with Defined Cavity as Extended Coronoid,” Journal of the American Chemical Society 138, no. 13 (2016) : 4322–5.
   PubMed Web of Science ®Google Scholar
• J. I. Aihara, M. Makino, T. Ishida, and J. R. Dias, “Analytical Study of Superaromaticity in Cycloarenes and Related Coronoid Hydrocarbons,” The Journal of Physical Chemistry. A 117, no. 22 (2013): 4688–97.
   PubMed Web of Science ®Google Scholar
• I. Gutman, “Degree-Based Topological Indices,” Croatica Chemica Acta 86, no. 4 (2013) : 351–61.
   Web of Science ®Google Scholar
• D. B. West, An Introduction to Graph Theory (Upper Saddle River, NJ: Prentice-Hall, 1996).
   Google Scholar
• S. C. Basak, D. Mills, and M. M. Mumtaz, “ A Quantitative Structure-activity Relationship (QSAR) Study of Dermal Absorption Using Theoretical Molecular Descriptors ,” SAR and QSAR in Environmental Research 18, no. 1/2 (2007): 45–55.
   PubMed Web of Science ®Google Scholar
• E. Estrada, L. Torres, L. Rodríguez, and I. Gutman, “An Atom-Bond Connectivity Index: Modeling the Enthalpy of Formation of Alkanes,” Indian Journal of Chemistry. Sect. A: Inorganic, Physical, Theoretical and Analytical 37, no. 10 (1998): 849–55.
   Google Scholar
• M. C. Shanmukha, N. S. Basavarajappa, K. C. Shilpa, and A. Usha, “Degree-Based Topological Indices on Anticancer Drugs with QSPR Analysis,” Heliyon 6, no. 6 (2020): e04235.
   PubMed Web of Science ®Google Scholar
• M. Randić, “On the Characterization of Molecular Branching,” Journal of the American Chemical Society 97 (1975): 6609–15.
   Web of Science ®Google Scholar
• B. Bollobás and P. Erdős, “Graphs of Extremal Weights,” Ars Combinatoria 50 (1998): 225–33.
   Web of Science ®Google Scholar
• M. Randić, “On the History of the Randić Index and Emerging Hostility toward Chemical Graph Theory, ” MATCH Communications in Mathematical and in Computer Chemistry 59 (2008): 5–124.
   Web of Science ®Google Scholar
• O. Favaron, M. Mahéo, and J. F. Saclé, “Some Eigenvalue Properties of Graphs, Conjectures of Grafitti II,” Discrete Mathematics 111, no. 1–3 (1993): 197–220.
   Web of Science ®Google Scholar
• Fernando C. G. Manso, Hélio Scatena, Roy E. Bruns, Adley F. Rubira, and Edvani C. Muniz, “Development of a New Topological Index for the Prediction of Normal Boiling Point Temperatures of Hydrocarbons: The Fi Index,” Journal of Molecular Liquids 165 (2012) : 125–32.
   Web of Science ®Google Scholar
• J. R. Dias, “Nonplanarity Index for Fused Benzenoid Hydrocarbons,” Polycyclic Aromatic Compounds 34, no. 2 (2014): 161–76.
   Web of Science ®Google Scholar
• J. R. Dias, “What Do We Know about C24H14 Benzenoid, Fluoranthenoid, and Indacenoid Hydrocarbons?” Polycyclic Aromatic Compounds 34, no. 2 (2014): 177–90.
   Web of Science ®Google Scholar
• I. Gutman and N. Trinajstić, “Graph Theory and Molecular Orbitals, Total π− Electron Energy of Alternant Hydrocarbons,” Chemical Physics Letters 17, no. 4 (1972) : 535–8.
   Web of Science ®Google Scholar
• M. Eliasi and D. Vukičević, “Comparing the Multiplicative Zagreb Indices,” MATCH Communications in Mathematical and in Computer Chemistry 69 (2013): 765–73.
   Web of Science ®Google Scholar
• I. Gutman, B. Ruščić, N. Trinajstić, and C. F. Wilcox, “Graph Theory and Molecular Orbitals. XII. Acyclic Polyenes,” The Journal of Chemical Physics 62, no. 9 (1975): 3399–405.
   Web of Science ®Google Scholar
• A. Miličević, S. Nikolić, and N. Trinajstić, “On Reformulated Zagreb Indices,” Molecular Diversity 8, no. 4 (2004): 393–9.
   PubMed Web of Science ®Google Scholar
• B. Furtula, I. Gutman, and S. Ediz, “On Difference of Zagreb Indices,” Discrete Applied Mathematics 178 (2014): 83–8.
   Web of Science ®Google Scholar
• G. H. Shirdel, H. Rezapour, and A. M. Sayadi, “The hyper-Zagreb Index of Graph Operations,” Iranian Journal of Mathematical Chemistry 4, no. 2 (2013): 213–20.
   Google Scholar
• A. Usha, P. S. Ranjini, and V. Lokesha, “Zagreb Co-indices, Augmented Zagreb Index, Redefined Zagreb Indices and Their Polynomials for Phenylene and Hexagonal Squeeze.” inProceedings of International Congress in Honour of Dr. Ravi, P. Agarwal. Bursa, Turkey: Uludag University, 2014.
   Google Scholar
• P. S. Ranjini, V. Lokesha, and A. Usha, “Relation between Phenylene and Hexagonal Squeeze Using Harmonic Index,” International Journal of Applied Graph Theory 1, no. 4 (2013): 116–21.
   Google Scholar
• D. Vukičević and B. Furtula, “Topological Index Based on the Ratios of Geometrical and Arithmetical Means of End-Vertex Degrees of Edges,” Journal of Mathematical Chemistry 46, no. 4 (2009): 1369–76.
   Web of Science ®Google Scholar
• J. Sedlar, D. Stevanović, and A. Vasilyev, “On the Inverse Sum Indeg Index,” Discrete Applied Mathematics 184 (2015): 202–12.
   Web of Science ®Google Scholar
• B. Furtula, A. Graovac, and D. Vukičević, “Augmented Zagreb Index,”Journal of Mathematical Chemistry 48, no. 2 (2010): 370–80.
   Web of Science ®Google Scholar
• D. Vukičević and M. Gašperov, “Bond Addictive Modeling 1. Adriatic Indices,” Croatica Chemica Acta 83, (2010): 243–60.
   Web of Science ®Google Scholar
• C. K. Gupta, V. Lokesha, S. B. Shwetha, and P. S. Ranjini, “On the Symmetric Division DEG Index of a Graph,” Southeast Asian Bulletin of Mathematics 40 (2016): 59–80.
   Web of Science ®Google Scholar
• K. Julietraja, and P. Venugopal, “Computation of Degree-Based Topological Descriptors Using M-Polynomial for Coronoid Systems,” Polycyclic Aromatic Compounds (advance online publication). doi: 10.1080/10406638.2020.1804415.
   Web of Science ®Google Scholar
• S. Prabhu, G. Murugan, M. Cary, M. Arulperumjothi, and J. B. Liu, “On Certain Distance and Degree Based Topological Indices of Zeolite LTA Frameworks,” Materials Research Express 7, no. 5 (2020): 055006.
   Web of Science ®Google Scholar
• S. Prabhu, G. Murugan, Micheal. Arockiaraj, M. Arulperumjothi, and V. Manimozhi, “Molecular Topological Characterization of Three Classes of Polycyclic Aromatic Hydrocarbons,” Journal of Molecular Structure (advance online publication). doi: 10.1016/j.molstruc.2020.129501.
   Web of Science ®Google Scholar
• S. Prabhu, M. Arulperumjothi, and G. Murugan, “On Certain Topological Indices of Titanium Dioxide Nanosheet and Nanotube,” Nanoscience &Nanotechnology-Asia 8, no. 2 (2018): 309–16.
   Google Scholar
• S. Prabhu, M. Arulperumjothi, G. Murugan, V. M. Dhinesh, and J. P. Kumar, “On Certain Counting Polynomial of Titanium Dioxide Nanotubes,” Nanoscience &Nanotechnology–Asia 9, no. 2 (2019): 240–3.
   Google Scholar
• Y. M. Chu, A. Rauf, M. Ishtiaq, M. K. Siddiqui, and M. H. Muhammad, “Topological Properties of Polycyclic Aromatic Nanostars Dendrimers,” Polycyclic Aromatic Compounds (advance online publication). doi: 10.1080/10406638.2020.1821227.
   Web of Science ®Google Scholar
• A. Rauf, M. Ishtiaq, M. K. Siddiqui, and R. Andleeb, “Topological Properties of Doxorubicin Conjugated PEG-PAsp Copolymer Molecular Structure Used in Cancer Treatment,” Polycyclic Aromatic Compounds (advance online publication). doi: 10.1080/10406638.2020.1791918.
   Web of Science ®Google Scholar
• M. A. Iqbal, M. Imran, M. K. Siddiqui, and M. A. Zaighum, “Computing Molecular Topological Descriptors of Polymeric Networks Modeled by Sierpinski Networks,” Polycyclic Aromatic Compounds (advance online publication). doi: 10.1080/10406638.2020.1783331.
   Web of Science ®Google Scholar
• M. A. Rashid, S. Ahmad, M. K. Siddiqui, A. Jahanbani, S. M. Sheikholeslami, and Z. Shao, “New Bounds for the Estrada Index of Phenylenes,” Polycyclic Aromatic Compounds (advance online publication). doi: 10.1080/10406638.2020.1765815.
   Web of Science ®Google Scholar
• X. Zhang, A. Rauf, M. Ishtiaq, M. K. Siddiqui, and M. H. Muhammad, “On Degree Based Topological Properties of Two Carbon Nanotubes,” Polycyclic Aromatic Compounds (advance online publication). doi: 10.1080/10406638.2020.1753221.
   Web of Science ®Google Scholar
• J. B. Liu, X. F. Pan, F. T. Hu, and F. F. Hu, “Asymptotic Laplacian-Energy-like Invariant of Lattices,” Applied Mathematics and Computation 253 (2015): 205–14.
   Web of Science ®Google Scholar
• J. B. Liu, and X. F. Pan, “A Unified Approach to the Asymptotic Topological Indices of Various Lattices,” Applied Mathematics and Computation 270 (2015): 62–73.
   Web of Science ®Google Scholar
• R. Cruz, and J. Rada, A. Santamara-Galvis, “Extremal values of vertex-degree-based topological indices of coronoid systems,” International Journal of Quantum Chemistry (advance online publication). doi: 10.1002/qua.26536.
   Web of Science ®Google Scholar
• J. Rada, “Vertex-degree based topological indices of graphene”, Polycyclic Aromatic Compounds (advance online publication). doi: 10.1080/10406638.2020.1785897.
   Web of Science ®Google Scholar
• E. Deutsch and S. Klavžar, “M-Polynomial and Degree-Based Topological Indices,” Iranian Journal of Mathematical Chemistry 6 (2015): 93–102.
   Web of Science ®Google Scholar
• M. Arockiaraj, S. Klavžar, J. Clement, S. Mushtaq, and K. Balasubramanian, “Edge Distance-Based Topological Indices of Strength-Weighted Graphs and Their Application to Coronoid Systems, Carbon Nanocones and SiO2 Nanostructures,” Molecular Informatics 38, no. 11/12 (20): 1900039. (advance online publication).
   Google Scholar
• M. Arockiaraj, J. Clement, and N. Tratnik, “Mostar Indices of Carbon Nanostructures and Circumscribed Donut Benzenoid Systems,” International Journal of Quantum Chemistry 119no. 24 (2019): e26043. no.
   Web of Science ®Google Scholar
• H. Wiener, “Structural Determination of Paraffin Boiling Points,” Journal of the American Chemical Society 69, no. 1 (1947): 17–20.
   PubMed Web of Science ®Google Scholar
• S. Fajtlowicz, “On Conjectures of Graffiti-II,” Congressus Numerantium 60 (1987): 187–97.
   Google Scholar
• B. Furtula and I. Gutman, “A Forgotten Topological Index,” Journal of Mathematical Chemistry 53, no. 4 (2015): 1184–90.
   Web of Science ®Google Scholar
• V. S. Shegehalli and R. Kanabur, “Arithmetic-Geometric Indices of Some Class of Graph,” Journal of Computer and Mathematical Sciences 6, no. 4 (2015): 194–9.
   Google Scholar
• V. S. Shigehalli and R. Kanabur, “Computation of New Degree-Based Topological Indices of Graphene,” Journal of Mathematics 2016 (2016): 1–6.
   Web of Science ®Google Scholar