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European Journal of Applied Sciences – Vol. 11, No. 1
Publication Date: February 25, 2023
DOI:10.14738/aivp.111.13966. Abdel-Wahab, H. (2023). Inorganic Acids, Fluoridated Ethanol’s, and Some Fluoridated Saturated Hydrocarbons’ Stability and
Bond Dissociation Energy Values. European Journal of Applied Sciences, Vol - 11(1). 472-482.
Services for Science and Education – United Kingdom
Inorganic Acids, Fluoridated Ethanol’s, and Some
Fluoridated Saturated Hydrocarbons’ Stability and
Bond Dissociation Energy Values.
Hebah Abdel-Wahab
Department of Chemistry and Environmental Science,
New Jersey Institute of Technology, Newark, New Jersey, United States
Abstract
The energetics of chemical processes can be assessed using bond dissociation
energy values. The objective of this work is to calculate the hydrogen-halogen (H-X)
and carbon- fluorine (C-F) bond dissociation energy values for some energetic
materials including fluorinated ethanols, some fluorinated saturated
hydrocarbons, and some inorganic acids. Bond dissociation energy values for 40
different compounds are reported in this work. All calculated bond dissociation
energy is reported for standard conditions, 1 atm pressure and 298 K temperature.
Bond dissociation energy values are listed in tables 1,2 and 3.
Keywords: Thermochemical Properties, Bond Dissociation Energy, Halogenated
Hydrocarbons, Inorganic Acids, Energetic Materials, Inorganic Compounds, Fluorinated
Ethanols.
INTRODUCTION
One of the most underpinnings of all chemistry is the study of chemical bonds. The prediction
of whether a reaction would occur and the kind of compounds that would be produced are
based on this information. Bond dissociation energy (BDE) is a quantitively useful description
of a chemical bond. Bond dissociation energy (BDE) is a fundamental component of
thermochemical data used to verify other thermochemical values, is an experimental
benchmark for computational chemistry, and can be used to determine reaction pathways. 1,2
Bond dissociation energy values can be used to calculate enthalpy for a reaction. 3,4
Computational method couldn’t provide accurate thermochemical data for transition metal and
f- block element containing species due to the complexity of d- and f- orbital, and a relaxed
standard of 5 kcal/ mol for f- block element containing species, and 3 kcal/ mol for d- block
element containing species was proposed. Instruments such as two-photon electron ionization
spectroscopy has been used to accurately measure bond dissociation energies for selenides and
sulphides of 4f block elements.5
Molecular orbital calculations have been used to roughly predict bond energies. Bond
dissociation energy values can explain reactivity and stability of chemical compounds. The
estimated standard enthalpies of formation using empirical MO calculations, MOPAC-PM7
package has been used to calculate bond dissociation energy values for chemical compounds. 6
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Abdel-Wahab, H. (2023). Inorganic Acids, Fluoridated Ethanol’s, and Some Fluoridated Saturated Hydrocarbons’ Stability and Bond Dissociation
Energy Values. European Journal of Applied Sciences, Vol - 11(1). 472-482.
URL: http://dx.doi.org/10.14738/aivp.111.13966
Bond dissociation energies are used to explain reactivity and stability of chemical bonds.
Reactivity of chemical compounds and their characteristics can be understood using bond
dissociation energy values. Bond dissociation energy derived from experimental standard
enthalpies of formation were identified for some energetic materials. 7
Thermochemical properties and bond energies are important to understanding redox reactions
in biological systems and in the environment, it’s also needed in understanding stability of
species, reactions in the environment and in thermal processes. 8,9
Compounds that are halogenated, have low reactivity, are valued chemicals in industry, and are
highly stable. They are of concern to the environment due to its persistence and its widespread
in the environment. The thermochemical properties of these molecules must be studied in
order to understand their reduction and oxidation reactions. 10
Halogenated hydrocarbons are mostly synthetically produced, and don’t exist naturally in the
environment. Agriculture is the major source of halogenated hydrocarbons to the atmosphere.
Halogenated hydrocarbons are introduced to the environment through crop spraying, airborne
particles hence directly enter the aquatic system or enter the environment through deposition,
and adsorption. Furans, dioxins, some halogenated hydrocarbons, and PCBs are industrial
waste or by-products or would unintentionally enter the atmosphere. 11
Atoms, molecules or ions containing at least one unpaired electron in the valance shell are
called free radicals. Free radicals are chemically reactive and unstable. They can be generated
by electrical discharge, ionizing radiation, heat, and electrolysis. Free radicals are intermediates
in some chemical reactions. Free radicals are important in combustion, atmospheric chemistry,
polymerization, plasma chemistry, biochemistry, and in many chemical processes. 12
Bond dissociation energy is the energy required to break a mole of covalently bonded gas
molecule to pair of radicals, and common units for BDE is kJ/mol. Covalent bonds can be broken
homolytically or heterolytically. A pair of electrons going to only one atom in the the heterolytic
breaking of a covalent bond, either atom C or atom D.
C−D→C+ + D:− or C−D→C:− + D+ . One electron staying with each atom is a result of the
homolytic breaking of a covalent bond on the other hand, one electron staying on each atom A,
and B. A−B→A•+B•. From the difference in enthalpy of formation of products and reactants,
Bond dissociation energy can be calculated.
Bond dissociation energy doesn’t depend on the mechanism or pathway on how bonds form or
break, it is a state function. Values for the bond dissociation energy can be used to access the
energy of chemical reactions. Bonds dissociation energy varies with hybridization: saturated
hydrocarbons have smaller bond dissociation values compared unsaturated hydrocarbons.
The weaker and longer sp3 hybridized bond are easier to break compared the stronger and the
shorter sp2 and sp hybridized bond (double and triple bonds). The difference in bond
dissociation energies of products and reactants for the hemolysis is called the bond dissociation
energy. 13
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Hess’s Law is currently being used and has been used in the past to estimate reaction enthalpies
by combining bond dissociation energies of bonds formed and bond dissociation energies of
bonds broken. Energetics of chemical processes can be assessed using bond dissociation energy
values. 14
Gaussian M-062x/6-31+g (d,p) Calculation method is known to be an accurate method in
calculating standard enthalpy of formation for fluorinated alcohols as it has a small standard
deviation value after Guassian CBS-QB3 method of calculation. Carbon-hydrogen and oxygen- hydrogen (C-H, and O-H) bond dissociation energies, has been calculated in the past for mono-
, di-, tri and multi- fluorinated ethanol’s using gaussian M-062x/6-31+g (d,p) Calculation
method with an error ranging from 0.20-2.09 Kcal/mol. 17,18
EXPERIMENTAL
Computational Method and Bond Energies
The bond dissociation energy values (BDE’s) are determined from literature standard enthalpy
of formation including standard enthalpy of formation using Gaussian M-062x/6-31+g (d,p)
method as described in the introduction8,17,18,19. All bond dissociation energy values
reported in this paper are for a standard state of and 1 atm pressure and the temperature of
298 K. The Carbon fluorine( C-F) bond dissociation energy for fluorinated saturated
Hydrocarbons are listed in table 1 with error values ranging from 0.03-1.0 Kcal/mol, the
carbon- fluorine (C-F) bond dissociation energy (BDE’s) for some fluorinated ethanols are listed
in table 2 with error values ranging from 0.5-1.3 Kcal/mol , and the hydrogen- halogen (H-X)
bond dissociation energy (BDE’s) for inorganic acids and some inorganic compounds are listed
in table 3 with error values ranging from 0.002-0.80 Kcal/mol.
Table 1. Carbon- Fluorine (C-F) Bond Dissociation Energy (BDE’s) of Fluorinated
Saturated Hydrocarbons.
Reactions Bond
Dissociation
Energya
(Kcal mol-1) 16
* Error
Kcal mol-1
CH2F2
F-CH2F → ·CH2F + F·
-107.73 -7.46 18.97
CHF3
F-CHF2 → ·CHF2 + F·
-166.34 -58.08 18.97
CF4
F-CF3 → ·CF3 + F·
119.2 ±0.3
127.2±0.4
±0.3
±0.4
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Abdel-Wahab, H. (2023). Inorganic Acids, Fluoridated Ethanol’s, and Some Fluoridated Saturated Hydrocarbons’ Stability and Bond Dissociation
Energy Values. European Journal of Applied Sciences, Vol - 11(1). 472-482.
URL: http://dx.doi.org/10.14738/aivp.111.13966
-223.1 -111.79 18.97
CH3F
F-CH3 → ·CH3 + F·
-56.28 35 18.97
CH3CH2F
CH3CH2-F → ·CH3CH2 + F·
-65.04 28.68 18.97
F-CF2CF3
CF3CF3 → ·CF2CF3 + F·
-320.85 -213.77 18.97
CF3CHF2
F-CF2CHF2 → ·CF2CHF2 + F·
-265.44 -160.4 18.97
CH3CHF2
CH3C-FHF → CH3C·HF + F·
-120.16 -17.8 18.97
CH3CF3
CH3C-FF2 → CH3C·F2 + F·
-178.2 -71.1 18.97
CH2FCH2F
CH2FC-FH2 → CH2FC·H2 + F·
-107.04 -14.3 18.97
CH2FCHF2
CH2FC-FHF → CH2FC·HF + F·
-159.27 -59.3 18.97
CF3CH2F
130.3± 0.03
110.3±0.03
112.7± 0.4
126.1±0.3
124.0± 1.1
121.3±0.3
126.1± 0.9
111.7± 0.3
118.9± 0.5
± 0.03
±0.03
± 0.4
±0.3
±1.1
±0.3
±0.9
±0.3
±0.5
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CF3C-FH2 → CF3C·H2 + F·
-219.27 -125.7 18.97
CHF2CHF2
F-CHFCHF2 → ·CHFCHF2 + F·
-209.94 -109.89 18.97
CHF2CF3
F-CHFCF3 → ·CHFCF3 + F·
-265.44 -166.1 18.97
CH3CH2CH2F
CH3CH2C-FH2 → CH3CH2CH2· + F·
-70.24 24.21 18.97
CH3CH2F
CH3CH2F à CH3CH2· + F·
-65.42 28.65 18.97
112.5± 0.5
119.0±0.5
118.3± 0.6
113.4±0.5
113.0± 0.4
±0.5
±0.5
±0.6
±0.5
± 0.4
*Errors reported are the average of uncertainties in rxn’s reference specie
a. Bond dissociation energy derived from literature values for standard enthalpy of formation.
8,17,18
Table 2. Carbon- Fluorine (C-F) Bond Dissociation Energy (BDE’s) for Some Fluorinated
Ethanols.
Reactions Bond
Dissociation
Energya (Kcal
mol-1) 16
* Error
Kcal mol-1
CF2HCH2OH
F-CFHCH2OH → C·HFCH2OH F·
-155.3 -50.7 18.97
CH2FCHFOH
→ CH2FC·HOH F·
123.6±0.6
117.1±0.8
±0.6
±0.8
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Abdel-Wahab, H. (2023). Inorganic Acids, Fluoridated Ethanol’s, and Some Fluoridated Saturated Hydrocarbons’ Stability and Bond Dissociation
Energy Values. European Journal of Applied Sciences, Vol - 11(1). 472-482.
URL: http://dx.doi.org/10.14738/aivp.111.13966
CH2FC-FHOH
-154.2 -56.1 18.97
CH2FCHFOH
F-CH2CHFOH → C·H2CHFOH F·
-154.2 -59.6 18.97
CH3CF2OH
CH3C-FFOH → CH3C·FOH F·
-174.5 -68 18.97
CH2FCF2OH
CH2FC-FFOH → CH2FC·FOH F·
-213.05 -104.1 18.97
CHF2CHFOH
F-CHFCHFOH → ·CHFCHFOH F·
-207.1 -105.6 18.97
CHF2CHFOH
CHF2C-FHOH → CHF2C·HOH F·
-207.1 -102.3 18.97
CF3CH2OH
F-CF2CH2OH → ·CF2CH2OH F·
-213.15 -102.2 18.97
CH2 FCF2OH
F-CH2CF2OH → ·CH2CF2OH F·
-213.05 -119.4 18.97
CF3CFHOH
CF3C-FHOH → CF3C·HOH F·
-264.3 -166.65 18.97
113.6±1.0
125.5±0.9
127.9±1.4
120.5±1.3
123.8±1.3
129.9±1.2
112.6±1.3
116.6±0.7
±1.0
±0.9
±1.4
±1.3
±1.3
±1.2
±1.3
±0.7
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CF3CHFOH
F-CF2CHFOH → ·CF2CHFOH F·
-264.3 -156.9 18.97
CH2FCF2OH
CH2FC-FFOH → CH2FC·FOH F·
-213.05 -154.3 18.97
CHF2CF2OH
F-CHFCF2OH → ·CHFCF2OH F·
-262.7 -159.55 18.97
CF3CF2OH
CF3C-FFOH → CF3C·FOH F·
-319.6 -212.6 18.97
CF3CF2OH
F-CF2CF2OH → ·CF2CF2OH F·
-319.6 -208.1 18.97
CH3CF2OH
CH3C-FFOH → CH3C·FOH F·
-174.5 -68 18.97
CH2FCHFOH
F-CH2CHFOH → C·H2CHFOH F·
-154.2 -59.6 18.97
CH2FCHFOH
CH2FC-FHOH → CH2FC·HOH F·
-154.2 -56.1 18.97
126.4±0.7
77.7±1.2
122.12±0.7
126.0±0.5
130.5±0.5
125.5±0.9
113.5±1.07
117.0±0.87
±0.7
±1.2
±0.7
±0.5
±0.5
±0.9
±1.0
±0.8
*Errors reported are the average of uncertainties in rxn’s reference specie
a. Bond dissociation energy derived from standard enthalpy of formation using Gaussian Method of
Calculations.17,18
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Abdel-Wahab, H. (2023). Inorganic Acids, Fluoridated Ethanol’s, and Some Fluoridated Saturated Hydrocarbons’ Stability and Bond Dissociation
Energy Values. European Journal of Applied Sciences, Vol - 11(1). 472-482.
URL: http://dx.doi.org/10.14738/aivp.111.13966
Table 3. Hydrogen- Halogen (H-X), and Oxygen- Halogen O-X Bond Dissociation Energy
(BDE’s) for Inorganic Acids and Some Inorganic Compounds.
Reactions Bond
Dissociation
Energya (Kcal
mol-1)
* Error
Kcal mol-1
HF
HF → H· +F·
-65.18 52.1 18.97
HCl
HCl → H· +Cl·
-22.03 52.1 28.99
HBr
HBr → H· +Br·
-8.52 52.1 26.73
HI
HI → H· +I·
6.33 52.1 25.52
HCN
HCN → H· +CN·
32.3 52.1 37.46
CH3O-F
CH3O-F → CH3O· +F·
-22.94 5.15 18.97
136.3±0.02
103.1±0.002
87.4± 0.05
71.3± 0.01
57.3± 0.02
47.1±0.80
±0.02
±0.002
±0.05
±0.01
±0.02
±0.80
*Errors reported are the average of uncertainties in rxn’s reference species
a. Bond dissociation energy values derived from ATcT Thermochemical tables.19
DISCUSSION
The C-F bond dissociation energy value for fluorinated hydrocarbons are found to increase by
increasing number of fluorine atoms, the C-F bond dissociation energy values for CH3F, CH2F2,
CHF3, and CF4 are, 110.25,119.24,127.23, and 130.28 Kcal/ mol, and C-F bond dissociation
energy values for CH3CH2F, CH3CHF2, and CH3CF3 are, 112.69,121.33, and 126.07 Kcal/mol.
It is also found that for molecules with the same molecular weight, increasing number of
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fluorine atoms on a carbon atom would greatly increase by C-F bond dissociation energy values
compared to increasing number of fluorine atoms per molecule, the C-F bond dissociation
energy values for CH3CHF2 is 121.33 Kcal/mol compared to a value of 111.71 Kcal/mol for
CH2FCH2F, and the C-F bond dissociation energy values for CH3CHF3 is 126.07 Kcal/mol
compared to a value of 118.94 Kcal/mol for CH2FC-FHF. The C-F bond dissociation energy value
is found to slightly increase by increasing number of carbon atoms, the C-F bond dissociation
energy value for CH3F, CH3CH2F, and CH3CH2CH2F are 110.25, 112.69, and 113.42 Kcal/mol.
The C-F bond dissociation energy value on either alpha and beta carbons for fluorinated
ethanols were also found to increase by increasing number of fluorine atoms, the C-F bond
dissociation energy values for F-CFHCH2OH is 123.57 Kcal/mol compared to a value of 129.92
Kcal/mol for F-CF2CH2OH, the C-F bond dissociation energy values for CH2FC-FHOH is 117.07
Kcal/mol compared to a value of 127.92 Kcal/mol for CH2FC-FFOH, and the C-F bond
dissociation energy values for F-CH2CHFOH is 113.57 Kcal/mol compared to a value of 120.47
Kcal/mol for F-CHFCHFOH. For the di- and tri-fluorinated alcohols with the same molecular
weight, it is found that C-F bond dissociation energy values for alpha carbons are greater than
that of C-F bond dissociation energy for beta carbon, the C-F bond dissociation energy values
for CH2FC-FHOH is 117.07 Kcal/mol, compared to a value of 113.57 Kcal/mol for F-CH2CHFOH,
and the C-F bond dissociation energy values for CH2FC-FFOH is 127.92 Kcal/mol compared to
a value of 112.62 Kcal/mol for F-CH2CF2OH. For tetra- and penta-fluorinated alcohols with the
same molecular weight, it is found that C-F bond dissociation energy values for beta carbons
are greater than that of C-F bond dissociation energy for alpha carbon, the C-F bond dissociation
energy values for F-CF2CF2OH is 130.47 Kcal/mol compared to value of 125.97 Kcal/mol for
CF3C-FFOH, and the C-F bond dissociation energy values for F-CF2CHFOH is 126.37 Kcal/mol
compared to a value of 116.62 Kcal/mol for CF3C-FHOH.
The H-X bond dissociation energy value for inorganic acids is found to increase by increasing
electronegativity of the halogen atom. The H-X bond dissociation energy value for HF, HCl, HBr,
HI, and HCN are 136.25, 103.12, 87.35, 71.29, and 57.26 Kcal/mol.
CONCLUSIONS
The carbon-fluorine (C-F) bond dissociation energy was calculated for some fluorinated
saturated hydrocarbons, fluorinated ethanols, and the hydrogen-halogen (H-X) bond
dissociation energy was calculated for some inorganic compounds using literature values for
the standard enthalpy of formation of these molecules.
The C-F bond dissociation energy value for F-CH2F, F-CHF2, F-CF3, F-CH3, CH3CH2-F, CF3CF3, F- CF2CHF2, CH3C-FHF, CH3C-FF2, CH2FC-FH2, CH2FC-FHF, CF3C-FHF, CF3C-FH2, F-CHFCHF2, F- CHFCF3, CH3CH2C-FH2, CH3CH2F are 119.2 ±0.9, 127.2±1.3, 130.3± 0.1, 110.3±0.1, 112.7± 1.2,
126.1±0.9, 124.0± 3.2, 121.3±0.8, 126.1± 2.8, 111.7± 0.9, 118.9± 1.5, 118.3± 0.9, 112.5± 1.5,
119.0±1.5, 118.3± 1.7, 113.4±1.6, and 113.0± 1.3 Kcal/ mol.
The C-F bond dissociation energy value for F-CFHCH2OH, CH2FC-FHOH, F-CH2CHFOH, CH3C- FFOH, CH2FC-FFOH, F-CHFCHFOH, CHF2C-FHOH, F-CF2CH2OH, F-CH2CF2OH
CF3C-FHOH, F-CF2CHFOH, CH2FC-FFOH, F-CHFCF2OH, CF3C-FFOH, F-CF2CF2OH, CH3C-FFOH,
F-CH2CHFOH, and CH2FC-FHOH are 123.6±1.8, 117.1±2.3, 113.6±2.9
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481
Abdel-Wahab, H. (2023). Inorganic Acids, Fluoridated Ethanol’s, and Some Fluoridated Saturated Hydrocarbons’ Stability and Bond Dissociation
Energy Values. European Journal of Applied Sciences, Vol - 11(1). 472-482.
URL: http://dx.doi.org/10.14738/aivp.111.13966
125.5±2.8, 127.9±4.3, 120.5±3.8, 123.8±3.8, 129.9±3.7, 112.6±3.8, 116.6±2.1, 126.4±2.2,
77.7±3.6, 122.1±2.2, 126.0±1.5, 130.5±1.5, 125.5±2.8, 113.5±2.9, and 117.0±2.3 Kcal/ mol.
The H-X bond dissociation energy value for HF, HCl, HBr, HCN, and CH3O-F are 136.3±0.02
103.1±0.002, 87.4± 0.05, 71.3± 0.01, 57.3± 0.02, and 47.1±0.80 Kcal/ mol.
Acknowledgements
We acknowledge the NJIT Advanced Research Computing Services for significant help in
providing the computer calculation software.
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