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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.

в: Journal of Chemical Thermodynamics, Том 140, 105898, 01.2020.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Nikolaev, DN, Podolsky, NE, Lelet, MI, Iamalova, NR, Shemchuk, OS, Ageev, SV, Petrov, AV, Semenov, KN, Charykov, NA, Piotrovskiy, LB & Murin, IV 2020, 'Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C60CHCOOH', Journal of Chemical Thermodynamics, Том. 140, 105898. https://doi.org/10.1016/j.jct.2019.105898

APA

Nikolaev, D. N., Podolsky, N. E., Lelet, M. I., Iamalova, N. R., Shemchuk, O. S., Ageev, S. V., Petrov, A. V., Semenov, K. N., Charykov, N. A., Piotrovskiy, L. B., & 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

Vancouver

Nikolaev DN, Podolsky NE, Lelet MI, Iamalova NR, Shemchuk OS, Ageev SV и пр. Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C60CHCOOH. Journal of Chemical Thermodynamics. 2020 Янв.;140. 105898. https://doi.org/10.1016/j.jct.2019.105898

Author

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. в: Journal of Chemical Thermodynamics. 2020 ; Том 140.

BibTeX

@article{2fceed80bb944edd96069df4473c7b1b,
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, enthalpy, entropy, Gibbs function, DFT, Carboxylated fullerene, DFT, Enthalpy, Entropy, Gibbs function, CELLS, FULLEROIDS, ACID, ENTHALPY, THERMAL-PROPERTIES, C-60, DERIVATIVES, HEAT-CAPACITY, RANGE",
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.}",
note = "Publisher Copyright: {\textcopyright} 2019 Elsevier Ltd",
year = "2020",
month = jan,
doi = "10.1016/j.jct.2019.105898",
language = "English",
volume = "140",
journal = "Journal of Chemical Thermodynamics",
issn = "0021-9614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C60CHCOOH

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.

N1 - Publisher Copyright: © 2019 Elsevier Ltd

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.

KW - carboxylated fullerene

KW - enthalpy

KW - entropy

KW - Gibbs function

KW - DFT

KW - Carboxylated fullerene

KW - DFT

KW - Enthalpy

KW - Entropy

KW - Gibbs function

KW - CELLS

KW - FULLEROIDS

KW - ACID

KW - ENTHALPY

KW - THERMAL-PROPERTIES

KW - C-60

KW - DERIVATIVES

KW - HEAT-CAPACITY

KW - RANGE

UR - http://www.scopus.com/inward/record.url?scp=85070879886&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/d0c49aae-2b9a-3999-8b00-248ab1d4088d/

U2 - 10.1016/j.jct.2019.105898

DO - 10.1016/j.jct.2019.105898

M3 - Article

AN - SCOPUS:85070879886

VL - 140

JO - Journal of Chemical Thermodynamics

JF - Journal of Chemical Thermodynamics

SN - 0021-9614

M1 - 105898

ER -

ID: 50969361