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

Nikita E. Podolsky, M.I. Lelet, Sergei V. Ageev, Andrey V. Petrov, Anton S. Mazur, Nailia R. Iamalova, Dmitry N. Zakusilo, N.A. Charykov, Lubov V. Vasina, Konstantin N. Semenov, Igor V. Murin

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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: Sm°, [Hm°(T) − Hm°(0)] and [Фm°(T) − Фm°(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.
Original languageEnglish
Article number106029
JournalJournal of Chemical Thermodynamics
Volume144
Early online date14 Dec 2019
DOIs
StatePublished - May 2020

Keywords

  • Fullerenol
  • Isobaric heat capacity
  • DFT
  • Gibbs energy
  • entropy

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