• editor.aipublications@gmail.com
  • Track Your Paper
  • Contact Us
  • ISSN: 2456-866X

International Journal Of Chemistry, Mathematics And Physics(IJCMP)

New Equations for Rapid Calculation of π-bonds, σ-bonds, Single, Double and Triple Bonds in Open Chain Alcohols and Cycloamines

Gavrilă Vlad Cristian , Teodor Octavian Nicolescu


International Journal of Chemistry, Mathematics And Physics(IJCMP), Vol-8,Issue-3, July - September 2024, Pages 9-15 , 10.22161/ijcmp.8.3.2

Download | Downloads : 5 | Total View : 551

Article Info: Received: 25 Jul 2024; Received in revised form: 28 Aug 2024; Accepted: 05 Sep 2024; Available online: 12 Sep 2024

Share

Molecules are chemical structures composed of atoms, and in order to improve the understanding of the classical organic chemistry concepts it is necessary to have accessible mathematical models that contain all the important structural elements of a molecule. An interesting tool for organic chemistry is represented by the prediction of the number of π-bonds, σ-bonds, single, double and triple bonds for organic compounds based on their molecular formulas in order to solve different kinds of problems regarding the representation of molecules. In this manuscript we try to present a simple method comprised of multiple empirical equations for two important classes of organic molecules that can have a significant impact on their rapid calculation of chemical bonds. Therefore, our new mathematical model that will be presented enable an easy calculation of the number of π-bonds, σ-bonds, single, double and triple bonds for graphical representations of the molecular structures that corresponds to open chain alcohols and cycloamines using their molecular formulas.

Calculations, Cycloamines, New equations, Open chain alcohols, Rapid

[1] Badertscher M, Bischofberger K, Munk ME, Pretsch E., “A novel formalism to characterize the degree of unsaturation of organic molecules”, J.Chem.Inf Comput.Sci., 2001, vol. 41, pp. 889-893.
[2] Arijit Das, Suman Adhikari, Debapriya Pal, Bijaya Paul, R. Sanjeev, V. Jagannadham,“Rapid Calculation of the Number of π-bonds, σ-bonds, Single and Triple Bonds in Aliphatic Unsaturated Open Chain and Cycloalkynes”, World Journal of Chemical Education, 2014, pp. 1-3.
[3] Oghenerukevwe Eghrudje, “CHM 123 Hybridization and Bonds in Carbons”, Edo University, 2021.
[4] Kazuto Sato, Tomoyuki Fujita, Takashi Takeuchi, Takahiro Suzuki, Kazutada Ikeuchi and Keiji Tanino, “Alcohol synthesis based on the SN2 reactions of alkyl halides with the squarate dianion”, Org. Biomol. Chem., 2024, vol. 22, pp. 1369-1373.
[5] Xiaonan Shi, Xi Chen, Muhua Wang, Xinying Zhang, and Xuesen Fan, “Regioselective Synthesis of Acylated N-Heterocycles via the Cascade Reactions of Saturated Cyclic Amines with 2-Oxo-2-arylacetic Acids”, The Journal of Organic Chemistry, 2018, vol. 83, pp. 6524-6533.
[6] Mitchell J.M, Flight R.M, Moseley H.N.B, “Deriving Lipid Classification Based on Molecular Formulas”, Metabolites, 2020, vol.10, p.122.
[7] Ivan Gutman, Oskar E. Polansky, “Mathematical Concepts in Organic Chemistry”, Springer Science & Business Media, 2012.
[8] Jan Cz. Dobrowolski, “The Structural Formula Version of Graph Theory”, MATCH Commun. Math. Comput. Chem., 2019, vol. 81, pp. 527-555.
[9] Letychevskyi, Oleksandr & Tarasich, Yuliia & Peschanenko, V. & Volkov, Vladislav & Sokolova, Hanna & Poltoratskyi, Maksym. “Algebraic Modeling as One of the Methods for Solving Organic Chemistry Problems”, Springer Cham, 2022.
[10] Mike Thelwall, Nabeil Maflahi, “How important is computing technology for library and information science research?”, Library & Information Science Research, 2015, vol. 37, pp. 42-50.
[11] Kumar, David.D, “Computer Applications in Balancing Chemical Equations”, Journal of Science, Education and Technology, 2001, vol. 10, pp. 347–350.
[12] Gillespie R.J. and Robinson E.A., “Gilbert N. Lewis and the chemical bond: The electron pair and the octet rule from 1916 to the present day”, J. Comput. Chem., 2007, vol. 28, pp. 87-97.
[13] Shaik S, Danovich D, Hiberty PC.,“Valence Bond Theory-Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects.”, Molecules, 2021, vol. 26.
[14] Thom H. Dunning Jr., Mark S. Gordon, Sotiris S. Xantheas,” The nature of the chemical bond”, J. Chem. Phys., 2023, vol. 158.
[15] Amigó J.M., Gálvez J. & Villar V.M., “A review on molecular topology: applying graph theory to drug discovery and design.”, Naturwissenschaften, 2009, vol. 96, pp. 749–761.