Abstract

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
JournalJournal of Chemical Thermodynamics
Volume140
Early online date12 Aug 2019
DOIs
Publication statusPublished - Jan 2020

Scopus subject areas

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

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