Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study

被引：1

作者：

Dorofeeva, Olga V. ^{[1
]}

Ryzhova, Oxana N. ^{[1
]}

Druzhinina, Anna I. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia

来源：

JOURNAL OF CHEMICAL AND ENGINEERING DATA | 2024年 / 69卷 / 03期

关键词：

STANDARD MOLAR ENTHALPIES; SUBLIMATION; METHYLFURAN; COMBUSTION; PREDICTION; MOLECULES; ACID;

D O I：

10.1021/acs.jced.3c00615

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The standard molar enthalpies of formation in the gas phase at T = 298.15 K for 43 furan derivatives were calculated using the DLPNO-CCSD(T-1)/CBS method in conjunction with isodesmic-type reactions to assess the accuracy of experimental data reported in the literature. The high accuracy of the experimental data was confirmed for almost half of the studied compounds (44%). For the remaining furans, the discrepancy between the experimental and theoretical values is larger than 5-70 kJ<middle dot>mol(-1), and additional experimental measurements are obviously required to determine more accurate values of the enthalpy of combustion and/or enthalpy of phase change. The experimental enthalpies of formation of 12 furans are recommended as benchmark reference values for use in thermochemical calculations of furan-based compounds.

引用

页码：895 / 903

页数：9

共 39 条

[21] Visual mismatch negativity (vMMN) for low- and high-level deviances: A control study [J].

File, Domonkos ;

File, Balint ;

Bodnar, Flora ;

Sulykos, Istvan ;

Kecskes-Kovacs, Krisztina ;

Czigler, Istvan .

ATTENTION PERCEPTION & PSYCHOPHYSICS, 2017, 79 (07) :2153-2170

[22] Concurrent aerogen bonding and lone pair/anion-π interactions in the stability of organoxenon derivatives: a combined CSD and ab initio study [J].

Frontera, Antonio ;

Bauza, Antonio .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (44) :30063-30068

[23] Thermal conductivity of bentonite-graphite mixture and its prediction for high-level radioactive waste repository [J].

Peng, Fan ;

Tan, Yunzhi ;

Sun, De'an .

ANNALS OF NUCLEAR ENERGY, 2021, 154

[24] Study of differences in subcutaneous fat distribution based on ethnicity and sex in high-level competitive athletes [J].

Canda, Alicia .

ANTHROPOLOGISCHER ANZEIGER, 2025, 82 (02) :147-159

[25] The Gas Phase Hydrogen-Bonded Dimers of HOCl: A High-Level Quantum Chemical Study [J].

Roohi, Hossein ;

Nowroozi, Ali-Reza ;

Eshghi, Fazlola .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2010, 110 (08) :1489-1499

[26] Comparison of Sugar Molecule Decomposition through Glucose and Fructose: A High-Level Quantum Chemical Study [J].

Assary, Rajeev S. ;

Curtiss, Larry A. .

ENERGY & FUELS, 2012, 26 (02) :1344-1352

[27] H-Bonding of Furan and Its Hydrogenated Derivatives with the Isolated Hydroxyl of Amorphous Silica: An IR Spectroscopic and Thermodynamic Study [J].

Mauriello, F. ;

Armandi, M. ;

Bonelli, B. ;

Onida, B. ;

Garrone, E. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (42) :18233-18239

[28] Ab initio study revealing a layered structure in hydrogen-rich KH6 under high pressure [J].

Zhou, Dawei ;

Jin, Xilian ;

Meng, Xing ;

Bao, Gang ;

Ma, Yanming ;

Liu, Bingbing ;

Cui, Tian .

PHYSICAL REVIEW B, 2012, 86 (01)

[29] Ab Initio Study of High-Capacity Hydrogen Storage in Lithium- Shrouded Honeycomb Borophene Oxide Nanosheet [J].

Lu, Shaohua ;

Zhang, Simeng ;

Hu, Xiaojun .

JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 126 (49) :20762-20772

[30] Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2+ [J].

Li, Y. Q. ;

Zhang, P. Y. ;

Han, K. L. .

JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (12)

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