Corrected Heat of Combustion and Formation Values for a Number of Organic Sulphur Compounds.

Sunner, Stig; Leifer, Leslie; Wiberg, Örjan

doi:10.3891/acta.chem.scand.17-0728

Cited by 26 publications

(8 citation statements)

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“…A further 48 species include for the inclusion of fluorine and chlorine and 13 bromine compounds . Sulfur is included in 54 species . Detailed references for the individual compounds are supplied in the Supporting Information Section A.…”

Section: Methodsmentioning

confidence: 99%

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

et al. 2019

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The prediction of thermochemical properties such as enthalpies of formation is of crucial importance, both in research and industrial applications, especially for systems involving not well‐characterized molecules, such as biomass systems (bio‐oils), or systems involving new compounds (new‐generation refrigerants). It is highly desirable to obtain an efficient method by which these values can be predicted. Ab initio‐based calculations can be very accurate for predicting gas phase thermochemical properties and are usually more versatile than group contribution methods. In this work, we propose a general extension of the work of Paulechka and Kazakov, using very accurate and efficient domain‐based local pair natural orbital‐coupled cluster theory ab initio calculations, to determine the enthalpies of formation of a broad variety of molecules. New sets of regressed atomic contributions are proposed for a larger group of elements: H, C, N, O, F, S, Cl, and Br. Excellent predictions are obtained for the most studied compounds (bio‐oil compounds and refrigerants). © 2019 Wiley Periodicals, Inc.

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Section: Methodsmentioning

confidence: 99%

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

et al. 2019

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“…Calorimetric determinations of heat of combustion and heat of formation of a number of thiiranes-at 25°i n liquid phase-furnished the following values (232). The corresponding values for about 100 organic sulfur compounds, including some thiiranes, have been tabulated by Mackle and O'Hara (136).…”

Section: Physical Propertiesmentioning

confidence: 99%

Thiiranes

Sander¹

1966

Chem. Rev.

260

101

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“…Kharasch, in his critically revised compilation, reports values for the heat of combustion of thiophene and 2-thiophenecarboxylic acid. Experimental enthalpy of formation values in the gas phase have only been reported for thiophene , and for 2- and 3-methylthiophene . The purpose of this work is to study the energetics of 2- and 3-thiophenecarboxylic acids and their relationship with thiophene in comparison to benzoic acid and its relationship to benzene.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Computational Thermochemistry of 2- and 3-Thiophenecarboxylic Acids

et al. 2002

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The enthalpies of combustion and sublimation of 2-and 3-thiophenecarboxylic acids were measured and the gas-phase enthalpies of formation at 298.15 K were determined. Standard ab initio molecular orbital calculations at the G2(MP2) and G2 levels were performed, and a theoretical study on molecular and electronic structures of the studied compounds has been carried out. Calculated enthalpies of formation using atomization and isodesmic bond separation reactions are compared with the experimental data. From experimental and theoretical results it seems that 3-thiophenecarboxylic acid is slightly more stable than the 2-isomer. A comparison of substituent effect of the carboxylic group in benzene and thiophene rings has been made.

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Corrected Heat of Combustion and Formation Values for a Number of Organic Sulphur Compounds.

Cited by 26 publications

References 0 publications

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

Thiiranes

Experimental and Computational Thermochemistry of 2- and 3-Thiophenecarboxylic Acids

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