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

被引：0

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

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