DOI

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.

Язык оригиналаанглийский
Номер статьи105898
Число страниц8
ЖурналJournal of Chemical Thermodynamics
Том140
Дата раннего онлайн-доступа12 авг 2019
DOI
СостояниеОпубликовано - янв 2020

    Области исследований

  • carboxylated fullerene, enthalpy, entropy, Gibbs function, DFT

    Предметные области Scopus

  • Атомная и молекулярная физика и оптика
  • Материаловедение (все)
  • Физическая и теоретическая химия

ID: 50969361