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.
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 - DFT
KW - Enthalpy
KW - Entropy
KW - Gibbs function
KW - carboxylated fullerene
KW - enthalpy
KW - entropy
KW - Gibbs function
KW - DFT
UR - http://www.scopus.com/inward/record.url?scp=85070879886&partnerID=8YFLogxK
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 -