Thermodynamic properties of the C70(OH)12 fullerenol in the temperature range T = 9.2 K to 304.5 K. (May 2020)

• Record Type: Journal Article
• Authors: Podolsky, Nikita E.; Lelet, Maxim I.; Ageev, Sergei V.; Petrov, Andrey V.; Mazur, Anton S.; Iamalova, Nailia R.; Zakusilo, Dmitry N.; Charykov, Nikolay A.; Vasina, Lubov V.; Semenov, Konstantin N.; Murin, Igor V.
• Is Part Of: Journal of chemical thermodynamics. Volume 144(2020)
• Publication Date: 2020-05
• Subjects: Fullerenol -- Isobaric heat capacity -- DFT -- Gibbs energy -- Entropy; Thermodynamics -- Periodicals; Thermochemistry -- Periodicals; Thermodynamique -- Périodiques; Thermochimie -- Périodiques; Thermochemistry; Thermodynamics; Periodicals; 541.369
• DOI: 10.1016/j.jct.2019.106029
• Languages: English
• ISSNs: 0021-9614

Abstract

Highlights: Heat capacities of C70 (OH)12 derivative were measured between T = 9.2 K and T = 304.5 K. Standard thermodynamic functions of crystalline C70 (OH)12 were calculated. Thermodynamic and spectral characteristics of various C70 (OH)12 isomers were obtained using quantum chemistry approach. Abstract: The paper is devoted to thermodynamic investigation of polyhydroxylated fullerene C70 (OH)12 . The measurement of fullerenol's isobaric heat capacity in the temperature range T = 9.2 K–304.5 K was performed, as well as the standard thermodynamic functions: S m °, [ H m ° ( T ) − H m ° (0)] and [ Ф m ° ( T ) − Ф m ° (0)] were calculated. Additionally, the complex thermal analysis was conducted for investigation of thermal properties of C70 (OH)12 . The quantum chemistry approach was used in order to calculate the electronic structure, thermodynamic properties, and NMR spectra for C70 (OH)12 isomers.