Standard molar enthalpies of combustion and formation of C60

An, Xin; He, Jun; Bi, Zheng

doi:10.1006/jcht.1996.0097

Cited by 27 publications

(5 citation statements)

References 11 publications

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“…However, two more recent values for ⌬HЊ f 298 of solid C 60 should be considered. 53,54 They are very similar, respectively, 2360 Ϯ 10 and 2355 Ϯ 15 kJ/mol, and slightly higher than the one proposed in the present study. The resulting equations for the FEF of C 60 are…”

Section: Thermodynamic Datasupporting

confidence: 75%

Thermodynamic Study of the Formation of C 60 and C 70 by Combustion or Pyrolysis

Vahlas

Kacheva

Hitchman

et al. 1999

J. Electrochem. Soc.

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An assessment of the available thermodynamic data of gaseous and condensed fullerene C 70 is presented. Gibbs energy minimization of the gaseous C-H-O-Ar chemical system, including large polyaromatic hydrocarbons and the fullerenes C 60 and C 70 , helps to determine under which conditions C 60 and C 70 molecules are stable. The influence of the addition of halogen atoms in the gas phase on the improvement of the yield of these two fullerenes in different conditions is investigated by minimizing the Gibbs energy of the gaseous C-H-F-O-Ar chemical system. The evolution of the yields of the two fullerenes, and of the C 70 /(C 70 ϩ C 60 ) ratio as a function of temperature, pressure, and C/H ratio in the reactants is illustrated and compared with corresponding experimental information from a literature review. In the light of these calculations, the possibility of the direct production of fullerene films containing variable amounts of C 60 and C 70 by a continuous process such as combustion or pyrolysis is discussed.

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Section: Thermodynamic Datasupporting

confidence: 75%

Thermodynamic Study of the Formation of C 60 and C 70 by Combustion or Pyrolysis

Vahlas

Kacheva

Hitchman

et al. 1999

J. Electrochem. Soc.

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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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“…The first measurement was carried out by Beckhaus et al in 1992, who reported a standard heat of formation in the gas-phase (Δ f H ° 298 [C 60 ( g )]) of 2464 ± 7 kJ mol –1 . , The same year, Steele et al revised this value substantially upward to 2656 ± 25 kJ mol –1 . The large discrepancy between these two experimental determinations has stimulated a series of subsequent macro- and microcombustion calorimetric studies ,− (for a compilation of the experimental Δ f H ° 298 [C 60 ( cr )] and Δ f H ° 298 [C 60 ( g )] values, see Table S3 of the Supporting Information). Thus, the reported experimental values extend over a wide energy range of 199 kJ mol –1 , from 2457 ± 16 , to 2656 ± 25 kJ mol –1 .…”

Section: Resultsmentioning

confidence: 99%

Evaluation of the Heats of Formation of Corannulene and C₆₀ by Means of High-Level Theoretical Procedures

et al. 2013

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In this study, we address the issues associated with predicting usefully accurate heats of formation for moderately-sized molecules such as corannulene and C(60). We obtain a high-level theoretical heat of formation for corannulene through the use of reaction schemes that conserve increasingly larger molecular fragments between the reactants and products. The reaction enthalpies are obtained by means of the high-level, ab initio W1h thermochemical protocol, while accurate experimental enthalpies of formation for the other molecules involved in the reactions are obtained from the Active Thermochemical Tables (ATcT) network. Our best theoretical heat of formation for corannulene (Δ(f)H°(298)[C(20)H(10)(g)] = 485.2 ± 7.9 kJ mol(-1)) differs significantly from the currently accepted experimental value (Δ(f)H°(298)[C(20)H(10)(g)] = 458.5 ± 9.2 kJ mol(-1)), and this suggests that re-examination of the experimental data may be in order. We have used our theoretical heat of formation for corannulene to obtain a predicted heat of formation of C(60) through reactions that involve only corannulene and planar polyacenes. Current experimental values span a range of ~200 kJ mol(-1). Our reaction enthalpies are obtained by means of double-hybrid density functional theory in conjunction with a large quadruple-ζ basis set, while accurate experimental heats of formation (or our theoretical value in the case of corannulene) are used for the other molecules involved. Our best theoretical heat of formation for C(60) (Δ(f)H°(298)[C(60)(g)] = 2521.6 kJ mol(-1)) suggests that the experimental value adopted by the NIST thermochemical database (Δ(f)H°(298)[C(60)(g)] = 2560 ± 100 kJ mol(-1)) should be revised downward.

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Standard molar enthalpies of combustion and formation of C60

Cited by 27 publications

References 11 publications

Thermodynamic Study of the Formation of C 60 and C 70 by Combustion or Pyrolysis

Thermodynamic Study of the Formation of C 60 and C 70 by Combustion or Pyrolysis

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

Evaluation of the Heats of Formation of Corannulene and C₆₀ by Means of High-Level Theoretical Procedures

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Standard molar enthalpies of combustion and formation of C60

Cited by 27 publications

References 11 publications

Thermodynamic Study of the Formation of C 60 and C 70 by Combustion or Pyrolysis

Thermodynamic Study of the Formation of C 60 and C 70 by Combustion or Pyrolysis

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

Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures

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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

Evaluation of the Heats of Formation of Corannulene and C₆₀ by Means of High-Level Theoretical Procedures