Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study DOI
Olga V. Dorofeeva,

Oxana N. Ryzhova,

A.I. Druzhinina

et al.

Journal of Chemical & Engineering Data, Journal Year: 2024, Volume and Issue: 69(3), P. 895 - 903

Published: Feb. 8, 2024

The standard molar enthalpies of formation in the gas phase at T = 298.15 K for 43 furan derivatives were calculated using DLPNO–CCSD(T1)/CBS method conjunction with isodesmic-type reactions to assess accuracy experimental data reported literature. high was confirmed almost half studied compounds (44%). For remaining furans, discrepancy between and theoretical values is larger than 5–70 kJ·mol–1, additional measurements are obviously required determine more accurate enthalpy combustion and/or change. 12 furans recommended as benchmark reference use thermochemical calculations furan-based compounds.

Language: Английский

6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase DOI
Ilya I. Marochkin, Pavel Yu. Sharanov, Vladimir V. Kuznetsov

et al.

Mendeleev Communications, Journal Year: 2024, Volume and Issue: 34(4), P. 543 - 546

Published: July 1, 2024

Language: Английский

Citations

1
Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study DOI
Olga V. Dorofeeva,

Oxana N. Ryzhova,

A.I. Druzhinina

et al.

Journal of Chemical & Engineering Data, Journal Year: 2024, Volume and Issue: 69(3), P. 895 - 903

Published: Feb. 8, 2024

The standard molar enthalpies of formation in the gas phase at T = 298.15 K for 43 furan derivatives were calculated using DLPNO–CCSD(T1)/CBS method conjunction with isodesmic-type reactions to assess accuracy experimental data reported literature. high was confirmed almost half studied compounds (44%). For remaining furans, discrepancy between and theoretical values is larger than 5–70 kJ·mol–1, additional measurements are obviously required determine more accurate enthalpy combustion and/or change. 12 furans recommended as benchmark reference use thermochemical calculations furan-based compounds.

Language: Английский

Citations

0