Enthalpies of combustion and formation of fullerene C60

Kolesov, V.P.; Pimenova, S.M.; Pavlovich, Valeria K.; Tamm, Nadezhda B.; Kurskaya, A.A.

doi:10.1006/jcht.1996.0098

Cited by 48 publications

(32 citation statements)

References 7 publications

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“…There are further systems that deserve a comment. For the ͑hypothetical͒ formation reaction of fullerene C 60 from C 3 all functionals except of B3-LYP provide surprisingly accurate results that are within the experimental uncertainties ͑the range of experimental values 58,59 for ⌬H f 0 is 30 kcal/ mol͒. A huge system such as C 60 has significant metallic character which poses a problem for standard ͑MP2͒ perturbation theory.…”

Section: B Second Test Setmentioning

confidence: 70%

Semiempirical hybrid density functional with perturbative second-order correlation

Grimme¹

2006

The Journal of Chemical Physics

2,987

2,668

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A new hybrid density functional for general chemistry applications is proposed. It is based on a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke (B) and for correlation by Lee, Yang, and Parr (LYP) with Hartree-Fock (HF) exchange and a perturbative second-order correlation part (PT2) that is obtained from the Kohn-Sham (GGA) orbitals and eigenvalues. This virtual orbital-dependent functional contains only two global parameters that describe the mixture of HF and GGA exchange (a(x)) and of the PT2 and GGA correlation (c), respectively. The parameters are obtained in a least-squares-fit procedure to the G297 set of heat of formations. Opposed to conventional hybrid functionals, the optimum a(x) is found to be quite large (53% with c=27%) which at least in part explains the success for many problematic molecular systems compared to conventional approaches. The performance of the new functional termed B2-PLYP is assessed by the G297 standard benchmark set, a second test suite of atoms, molecules, and reactions that are considered as electronically very difficult (including transition-metal compounds, weakly bonded complexes, and reaction barriers) and comparisons with other hybrid functionals of GGA and meta-GGA types. According to many realistic tests, B2-PLYP can be regarded as the best general purpose density functional for molecules (e.g., a mean absolute deviation for the two test sets of only 1.8 and 3.2 kcal/mol compared to about 3 and 5 kcal/mol, respectively, for the best other density functionals). Very importantly, also the maximum and minimum errors (outliers) are strongly reduced (by about 10-20 kcal/mol). Furthermore, very good results are obtained for transition state barriers but unlike previous attempts at such a good description, this definitely comes not at the expense of equilibrium properties. Preliminary calculations of the equilibrium bond lengths and harmonic vibrational frequencies for diatomic molecules and transition-metal complexes also show very promising results. The uniformity with which B2-PLYP improves for a wide range of chemical systems emphasizes the need of (virtual) orbital-dependent terms that describe nonlocal electron correlation in accurate exchange-correlation functionals. From a practical point of view, the new functional seems to be very robust and it is thus suggested as an efficient quantum chemical method of general purpose.

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Section: B Second Test Setmentioning

confidence: 70%

Semiempirical hybrid density functional with perturbative second-order correlation

Grimme¹

2006

The Journal of Chemical Physics

2,987

2,668

View full text Add to dashboard Cite

show abstract

“…The enthalpy of formation f H o m of fullerene C 60 was determined by combustion calorimetry in our laboratory. (1) This value was measured at the same time by An Xu-wu et al (2) A brief survey of previous experimental determinations of f H o m (C 60 ) can be found in a previous study. (1) Progress in the experimental thermochemical research of fullerene derivatives has been restricted, mainly by the difficulties in the preparation of macroscopic samples of pure materials.…”

Section: Introductionmentioning

confidence: 99%

“…(1) This value was measured at the same time by An Xu-wu et al (2) A brief survey of previous experimental determinations of f H o m (C 60 ) can be found in a previous study. (1) Progress in the experimental thermochemical research of fullerene derivatives has been restricted, mainly by the difficulties in the preparation of macroscopic samples of pure materials. Meanwhile, fullerene derivatives have been shown as very attractive subjects for physical and chemical studies.…”

Section: Introductionmentioning

confidence: 99%

The standard molar enthalpy of formation of fluorofullereneC60F48

Papina

Kolesov

Lukyanova

et al. 1999

The Journal of Chemical Thermodynamics

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“…The typical representative, C 60 , has very high heat of formation. [6][7][8][9][10][11] When the carbon cage is broken, it will release a lot of binding energies. If some energetic groups were introduced into C 60 , the derivatives are likely a kind of new energetic materials.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of an energetic fullerene derivative

Tan

Peng

et al. 2010

J Comput Chem

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A self-consistent estimation method for the thermochemical properties of N-methyl-3-(2',4',6'-trinitrobenzene)-fulleropyrrolidine (MTNBFP) is presented. This method is based on enthalpy of formation (Delta(f)H(m)(minus sign in circle)) and enthalpy of combustion obtained from BLYP/DNP calculations of the total energies and frequencies for MTNBFP. The enthalpy of formation was calculated by an optimized set of isodesmic reactions given the available experimental Delta(f)H(m)(minus sign in circle) of relative compounds. MTNBFP has a high enthalpy of formation, 2782.2 kJ/mol. Detonation velocity and detonation pressure were also presented in terms of Kamlet and Jacobs equations. Drop hammer impact sensitivity tests and blasting point per 5 s tests indicate MTNBFP may be a potential candidate primary explosive. To understand the test results well, we proposed a series of chemical reaction mechanisms and interpreted the relationship between impact sensitivity and electronic structures from the viewpoint of nitro group charge, electrostatic potential, and vibrational modes.

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Enthalpies of combustion and formation of fullerene C60

Cited by 48 publications

References 7 publications

Semiempirical hybrid density functional with perturbative second-order correlation

Semiempirical hybrid density functional with perturbative second-order correlation

The standard molar enthalpy of formation of fluorofullereneC60F48

Theoretical investigation of an energetic fullerene derivative

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