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

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 formati...

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Bibliographic Details
Published in:Journal of chemical and engineering data 2019-04, Vol.64 (4), p.1480-1487
Main Authors: Podolsky, Nikita E, Lelet, Maxim I, Ageev, Sergei V, Novikov, Aleksey G, Petrov, Andrey V, Mazur, Anton S, Semenov, Konstantin N, Charykov, Nikolay A, Vasina, Lubov V, Murin, Igor V
Format: Article
Language:English
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Summary: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.
ISSN:0021-9568
1520-5134
DOI:10.1021/acs.jced.8b01075