The present paper is devoted to experimental and quantum chemical investigation of thermodynamic properties of C60CHCOOH derivative. As a result, we presented smoothed Cp,m°(T) values in the temperature range from T → 0 K to T = 320 K and the values of standard thermodynamic functions: entropy Sm°, [Hm°(T) − Hm°(0)] and [Φm°(T) − Φm°(0)]. Additionally, we calculated the molar third law, Sm°, and the molar entropy of formation, ΔfSm°, of the C60CHCOOH derivative in crystalline state (T = 298.15 K). The results of DFT-calculation of isobaric heat capacities and calculated 13C NMR spectrum of carboxylated fullerene are in a good agreement with experimental data.

Original languageEnglish
Article number105898
Number of pages8
JournalJournal of Chemical Thermodynamics
Volume140
Early online date12 Aug 2019
DOIs
StatePublished - Jan 2020

    Research areas

  • Carboxylated fullerene, DFT, Enthalpy, Entropy, Gibbs function, CELLS, FULLEROIDS, ACID, ENTHALPY, THERMAL-PROPERTIES, C-60, DERIVATIVES, HEAT-CAPACITY, RANGE

    Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry

ID: 50969361