Enthalpies of combustion and formation of fullerene C70 by isoperibolic combustion calorimetry

Rojas-Aguilar, Aarón

doi:10.1016/j.jct.2004.03.008

Cited by 13 publications

(2 citation statements)

References 21 publications

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“…The Δ f H ° g,298 values for C 60 , C 70 , corannulene, coronene, and sumanene calculated/predicted using the protocol described herein are presented in Table along with values calculated/predicted by other investigators. Experimental values for C 60 and C 70 − are presented in Table . The accuracy of calculated and experimental Δ f H ° g,298 values for these compounds is discussed individually and in detail later in the Results and Discussion section.…”

Section: Resultsmentioning

confidence: 99%

Gas-Phase Heat of Formation Values for Buckminsterfullerene (C₆₀), C70 Fullerene (C₇₀), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach

Bumpus

2018

J. Phys. Chem. A

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A straightforward procedure using density functional theory (M06 2X) coupled with a group-equivalent approach is described that was used to calculate gas-phase heat of formation (Δ H°) values for buckminsterfullerene (C), C70 fullerene (C), corannulene, coronene, and sumanene. This procedure was also used to calculate exceptionally accurate Δ H° values for a variety of single-ring aromatic and 2-7 ring polycyclic aromatic hydrocarbons (PAHs) as well as a large selection of other hydrocarbons and phenols. The approach described herein is internally consistent, and results for C, C, corannulene, coronene, and sumanene are in very close agreement with results reported by others who used higher-level computational theory. Statistical analysis of a test set containing benzene and 18 two to seven ring PAHs demonstrated that by using this approach a mean absolute deviation (MAD) and a root-mean-square deviation (RMSD) of 0.8 and 1.3 kJ/mol, respectively, were achieved for reference/experimental Δ H° values versus calculated/predicted Δ H° values. For statistical analysis of a larger test set containing 235 aromatic and aliphatic hydrocarbons and phenols, a MAD and a RMSD of 1.2 and 1.9 kJ/mol, respectively, were achieved for reference/experimental Δ H° values versus calculated/predicted Δ H° values.

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Section: Resultsmentioning

confidence: 99%

Gas-Phase Heat of Formation Values for Buckminsterfullerene (C₆₀), C70 Fullerene (C₇₀), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach

Bumpus

2018

J. Phys. Chem. A

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“…The number of papers devoted to the thermodynamic study of fullerenes and fullerene derivatives is scarce. A series of papers − are devoted to thermodynamic investigation of individual fullerene and various fullerene derivatives (halogen, complex compounds, derivatives with amino acids, etc. ), in particular, to determination of combustion and formation enthalpies and investigation of the equilibrium vapor pressure, isobaric heat capacities, and calculation of the standard thermodynamic functions (enthalpy, entropy, and Gibbs energy).…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic Properties from Calorimetry and Density Functional Theory and the Thermogravimetric Analysis of the Fullerene Derivative C₆₀(OH)₄₀

et al. 2019

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This paper presents experimental and simulated isobaric heat capacities of the C60(OH)40 fullerenol in the temperature range from T = 0 to 320 K along with the values of standard thermodynamic functions: S m °, [Φm °(T) – Φm °(0)], and [H m °(T) – H m °(0)]. Furthermore, the molar entropy of formation and the molar third law entropy of C60(OH)40 in the crystalline state at T = 298.15 K were calculated. The results of the simultaneous thermal analysis reveal that C60(OH)40 is stable up to 340 K, and further increase of temperature leads to the destruction of the fullerene derivative and the oxidation of the fullerene core.

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Energies of combustion and enthalpies of formation of carbon nanotubes

Mentado-Morales

Mendoza-Pérez

Santos-Acosta

et al. 2017

J Therm Anal Calorim

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Enthalpies of combustion and formation of fullerene C70 by isoperibolic combustion calorimetry

Cited by 13 publications

References 21 publications

Gas-Phase Heat of Formation Values for Buckminsterfullerene (C₆₀), C70 Fullerene (C₇₀), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach

Gas-Phase Heat of Formation Values for Buckminsterfullerene (C₆₀), C70 Fullerene (C₇₀), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach

Thermodynamic Properties from Calorimetry and Density Functional Theory and the Thermogravimetric Analysis of the Fullerene Derivative C₆₀(OH)₄₀

Energies of combustion and enthalpies of formation of carbon nanotubes

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Enthalpies of combustion and formation of fullerene C70 by isoperibolic combustion calorimetry

Cited by 13 publications

References 21 publications

Gas-Phase Heat of Formation Values for Buckminsterfullerene (C60), C70 Fullerene (C70), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach

Gas-Phase Heat of Formation Values for Buckminsterfullerene (C60), C70 Fullerene (C70), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach

Thermodynamic Properties from Calorimetry and Density Functional Theory and the Thermogravimetric Analysis of the Fullerene Derivative C60(OH)40

Energies of combustion and enthalpies of formation of carbon nanotubes

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Gas-Phase Heat of Formation Values for Buckminsterfullerene (C₆₀), C70 Fullerene (C₇₀), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach

Gas-Phase Heat of Formation Values for Buckminsterfullerene (C₆₀), C70 Fullerene (C₇₀), Corannulene, Coronene, Sumanene, and Other Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory (M06 2X) Coupled with a Versatile Inexpensive Group-Equivalent Approach

Thermodynamic Properties from Calorimetry and Density Functional Theory and the Thermogravimetric Analysis of the Fullerene Derivative C₆₀(OH)₄₀