Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C60CHCOOH

Dmitrii N. Nikolaev, Nikita E. Podolsky, Maxim I. Lelet, Nailia R. Iamalova, Olga S. Shemchuk, Sergei V. Ageev, Andrey V. Petrov, Konstantin N. Semenov, Nikolay A. Charykov, Levon B. Piotrovskiy, Igor V. Murin

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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

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Scopus subject areas

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

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