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

doi:10.1016/j.jct.2019.105898

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

Research output

Abstract

The present paper is devoted to experimental and quantum chemical investigation of thermodynamic properties of C₆₀CHCOOH derivative. As a result, we presented smoothed C_p,m°(T) values in the temperature range from T → 0 K to T = 320 K and the values of standard thermodynamic functions: entropy S_m°, [H_m°(T) − H_m°(0)] and [Φ_m°(T) − Φ_m°(0)]. Additionally, we calculated the molar third law, S_m°, and the molar entropy of formation, Δ_fS_m°, 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 language	English
Article number	105898
Journal	Journal of Chemical Thermodynamics
Volume	140
Early online date	12 Aug 2019
DOIs	https://doi.org/10.1016/j.jct.2019.105898
Publication status	Published - Jan 2020

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Scopus subject areas

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

Cite this

Nikolaev, D. N., Podolsky, N. E., Lelet, M. I., Iamalova, N. R., Shemchuk, O. S., Ageev, S. V., ... Murin, I. V. (2020). Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C₆₀CHCOOH. Journal of Chemical Thermodynamics, 140, [105898]. https://doi.org/10.1016/j.jct.2019.105898

Nikolaev, Dmitrii N. ; Podolsky, Nikita E. ; Lelet, Maxim I. ; Iamalova, Nailia R. ; Shemchuk, Olga S. ; Ageev, Sergei V. ; Petrov, Andrey V. ; Semenov, Konstantin N. ; Charykov, Nikolay A. ; Piotrovskiy, Levon B. ; Murin, Igor V. / Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C₆₀CHCOOH. In: Journal of Chemical Thermodynamics. 2020 ; Vol. 140.

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title = "Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C60CHCOOH",

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.",

keywords = "Carboxylated fullerene, DFT, Enthalpy, Entropy, Gibbs function, carboxylated fullerene, enthalpy, entropy, Gibbs function, DFT",

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

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doi = "10.1016/j.jct.2019.105898",

language = "English",

volume = "140",

journal = "Journal of Chemical Thermodynamics",

issn = "0021-9614",

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Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C₆₀CHCOOH. / Nikolaev, Dmitrii N.; Podolsky, Nikita E.; Lelet, Maxim I.; Iamalova, Nailia R.; Shemchuk, Olga S.; Ageev, Sergei V.; Petrov, Andrey V.; Semenov, Konstantin N.; Charykov, Nikolay A.; Piotrovskiy, Levon B.; Murin, Igor V.

In: Journal of Chemical Thermodynamics, Vol. 140, 105898, 01.2020.

Research output

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AU - Nikolaev, Dmitrii N.

AU - Podolsky, Nikita E.

AU - Lelet, Maxim I.

AU - Iamalova, Nailia R.

AU - Shemchuk, Olga S.

AU - Ageev, Sergei V.

AU - Petrov, Andrey V.

AU - Semenov, Konstantin N.

AU - Charykov, Nikolay A.

AU - Piotrovskiy, Levon B.

AU - Murin, Igor V.

PY - 2020/1

Y1 - 2020/1

N2 - 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.

AB - 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.

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KW - DFT

KW - Enthalpy

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KW - enthalpy

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10.1016/j.jct.2019.105898

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