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Thermochemical Value Tables Enthalpy of Formation and Bond Dissociation Energy for Multi-Fluorinated Ethanol’s and Its Radicals at Standard Conditions

Received: 15 June 2022     Accepted: 28 June 2022     Published: 12 July 2022
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Abstract

Fluorinated alcohols are used as solvents for proteins, organic compounds, and peptides, they are also known to be used in the organic synthesis industry due to its strong hydrogen bonding character. Halogenated hydrocarbons are mostly synthetically produced, and they don’t exist naturally in the environment. Bond dissociation energies values can be used to explain reactivity and stability of chemical compounds. The objective of this research work is to calculate standard enthalpy of formation, and bond dissociation energy values for 18 different fluorinated ethanol; tri- fluorinated ethanol, tetra- fluorinated ethanol, and penta- fluorinated ethanol using Gaussian M-062x/6-31+g (d,p) method. Structures and thermochemical properties of Tri-, Tetra-, and Penta-Fluorinated Ethanol’s and its Radicals were determined by the Gaussian M-062x/6-31+g (d,p) calculation: Enthalpies of formation for 18 fluorinated ethanol and some radicals were calculated with a popular ab initio and density functional theory methods: the Gaussian M-062x/6-31+g (d,p) via several series of isodesmic reactions. Bond dissociation energies for these fluorinated ethanol’s and its radicals were also calculated.

Published in American Journal of Physical Chemistry (Volume 11, Issue 2)
DOI 10.11648/j.ajpc.20221102.12
Page(s) 32-44
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2022. Published by Science Publishing Group

Keywords

Enthalpy of Formation, Bond Dissociation Energy, Fluorinated Ethanol’s, Gaussian M-062x/6-31+g (d,p), Computation, Thermochemical, Tri-Fluorinated Ethanol, Tetra-Fluorinated Ethanol, Penta-Fluorinated Ethanol

References
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[16] Ruscic, B., Active Thermochemical Tables: Sequential Bond Dissociation Enthalpy of Methane, Ethane, and Methanol and related Thermochemistry. J. Phys. Chem. A 2015, 119, 7810-7837.
[17] Burke, S. M.; Simmie, J. M.; Curran, H. J. Critical Evaluation of Thermochemical Properties of C1 −C4 Species: Updated Group Contributions to Estimate Thermochemical Properties. J. Phys. Chem. Ref. Data 2015, 44, 013101.
[18] Chase, M. W. J. NIST-JANAF Thermochemical Tables. J. Phys. Chem. Ref. Data. 1998, Monograph 9, 1-1951.
[19] Luo, X.; Fleming, P. R.; Rizzo, T. R. Vibrational Overtone Spectroscopy of the 4 νOH+νOH′ Combination Level of HOOH via Sequential Local Mode −local Mode Excitation. J. Chem. Phys. 1992, 96, 5659−5667.
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  • APA Style

    Hebah Abdel-Wahab, Joseph Bozzelli. (2022). Thermochemical Value Tables Enthalpy of Formation and Bond Dissociation Energy for Multi-Fluorinated Ethanol’s and Its Radicals at Standard Conditions. American Journal of Physical Chemistry, 11(2), 32-44. https://doi.org/10.11648/j.ajpc.20221102.12

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    ACS Style

    Hebah Abdel-Wahab; Joseph Bozzelli. Thermochemical Value Tables Enthalpy of Formation and Bond Dissociation Energy for Multi-Fluorinated Ethanol’s and Its Radicals at Standard Conditions. Am. J. Phys. Chem. 2022, 11(2), 32-44. doi: 10.11648/j.ajpc.20221102.12

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    AMA Style

    Hebah Abdel-Wahab, Joseph Bozzelli. Thermochemical Value Tables Enthalpy of Formation and Bond Dissociation Energy for Multi-Fluorinated Ethanol’s and Its Radicals at Standard Conditions. Am J Phys Chem. 2022;11(2):32-44. doi: 10.11648/j.ajpc.20221102.12

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  • @article{10.11648/j.ajpc.20221102.12,
      author = {Hebah Abdel-Wahab and Joseph Bozzelli},
      title = {Thermochemical Value Tables Enthalpy of Formation and Bond Dissociation Energy for Multi-Fluorinated Ethanol’s and Its Radicals at Standard Conditions},
      journal = {American Journal of Physical Chemistry},
      volume = {11},
      number = {2},
      pages = {32-44},
      doi = {10.11648/j.ajpc.20221102.12},
      url = {https://doi.org/10.11648/j.ajpc.20221102.12},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20221102.12},
      abstract = {Fluorinated alcohols are used as solvents for proteins, organic compounds, and peptides, they are also known to be used in the organic synthesis industry due to its strong hydrogen bonding character. Halogenated hydrocarbons are mostly synthetically produced, and they don’t exist naturally in the environment. Bond dissociation energies values can be used to explain reactivity and stability of chemical compounds. The objective of this research work is to calculate standard enthalpy of formation, and bond dissociation energy values for 18 different fluorinated ethanol; tri- fluorinated ethanol, tetra- fluorinated ethanol, and penta- fluorinated ethanol using Gaussian M-062x/6-31+g (d,p) method. Structures and thermochemical properties of Tri-, Tetra-, and Penta-Fluorinated Ethanol’s and its Radicals were determined by the Gaussian M-062x/6-31+g (d,p) calculation: Enthalpies of formation for 18 fluorinated ethanol and some radicals were calculated with a popular ab initio and density functional theory methods: the Gaussian M-062x/6-31+g (d,p) via several series of isodesmic reactions. Bond dissociation energies for these fluorinated ethanol’s and its radicals were also calculated.},
     year = {2022}
    }
    

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  • TY  - JOUR
    T1  - Thermochemical Value Tables Enthalpy of Formation and Bond Dissociation Energy for Multi-Fluorinated Ethanol’s and Its Radicals at Standard Conditions
    AU  - Hebah Abdel-Wahab
    AU  - Joseph Bozzelli
    Y1  - 2022/07/12
    PY  - 2022
    N1  - https://doi.org/10.11648/j.ajpc.20221102.12
    DO  - 10.11648/j.ajpc.20221102.12
    T2  - American Journal of Physical Chemistry
    JF  - American Journal of Physical Chemistry
    JO  - American Journal of Physical Chemistry
    SP  - 32
    EP  - 44
    PB  - Science Publishing Group
    SN  - 2327-2449
    UR  - https://doi.org/10.11648/j.ajpc.20221102.12
    AB  - Fluorinated alcohols are used as solvents for proteins, organic compounds, and peptides, they are also known to be used in the organic synthesis industry due to its strong hydrogen bonding character. Halogenated hydrocarbons are mostly synthetically produced, and they don’t exist naturally in the environment. Bond dissociation energies values can be used to explain reactivity and stability of chemical compounds. The objective of this research work is to calculate standard enthalpy of formation, and bond dissociation energy values for 18 different fluorinated ethanol; tri- fluorinated ethanol, tetra- fluorinated ethanol, and penta- fluorinated ethanol using Gaussian M-062x/6-31+g (d,p) method. Structures and thermochemical properties of Tri-, Tetra-, and Penta-Fluorinated Ethanol’s and its Radicals were determined by the Gaussian M-062x/6-31+g (d,p) calculation: Enthalpies of formation for 18 fluorinated ethanol and some radicals were calculated with a popular ab initio and density functional theory methods: the Gaussian M-062x/6-31+g (d,p) via several series of isodesmic reactions. Bond dissociation energies for these fluorinated ethanol’s and its radicals were also calculated.
    VL  - 11
    IS  - 2
    ER  - 

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Author Information
  • Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, United States

  • Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, United States

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