Standard enthalpies of formation of dicyclopropyldinitromethane and tricyclopropylmethane

Pimenova, S.M.; Lukyanova, V.A.; Ilin, D. Yu.; Дружинина, А.И.; Дорофеева, О. В.

doi:10.1016/j.jct.2018.12.040

Cited by 6 publications

(2 citation statements)

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“…The experimental values of ∆ f H gas° presented by National Institute of Standards and Technology (NIST) [34] were collected and implemented with those recently published [28,35,36] to provide the reliable data set. The data set used in the present study is comprised of 750 experimental data points including 238 CH, 155 CHO, 138 CHN and 219 CHNO compounds.…”

Section: Experimental Datamentioning

confidence: 99%

“…The experimental values of ∆ f H gas° presented by National Institute of Standards and Technology (NIST) [34] were collected and implemented with those recently published [28,35,36] The quality of a predictive method depends on a variety of factors such as quality of data set used in its development and validation. For this reason, an analysis of experimental data was performed to check inaccuracies/uncertainties of the data, by consulting mainly National Institute of Standards and Technology (NIST) [34], other works and compilations.…”

Section: Experimental Datamentioning

confidence: 99%

See 1 more Smart Citation

Enthalpy of Formation Modeling Using Third Order Group Contribution Technics and Calculation by DFT Method.

Argoub

Mustapha

Yahiaoui

et al. 2020

International Journal of Thermodynamics

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Recently, with the development of calculators and numerical tools, quantum computations to explore the electronic, structural and dynamic properties of matter without resorting to experimental knowledge have seen increasing development. Thus, it is possible to perform ab-initio calculations with increasing precision and for increasingly larger systems. In the scientific literature, papers using ab-initio quantum computation for the prediction of formation enthalpies is more and more numerous. The aim of this paper is to develop a theoretical method to calculate standard enthalpy of formation in gas stat for organic compounds using group contribution technics (third-order group contribution method). For the establishment of this method, 750 molecules are used. In parallel with group contribution methods, this paper presents another approach to calculate gas-state formation enthalpies based on DFT method. The calculation involved 30 molecules with at least one ring from C3 to C13. Finally, DFT and group contribution results are compared.

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“…The experimental values of ∆ f H gas° presented by National Institute of Standards and Technology (NIST) [34] were collected and implemented with those recently published [28,35,36] to provide the reliable data set. The data set used in the present study is comprised of 750 experimental data points including 238 CH, 155 CHO, 138 CHN and 219 CHNO compounds.…”

Section: Experimental Datamentioning

confidence: 99%

“…The experimental values of ∆ f H gas° presented by National Institute of Standards and Technology (NIST) [34] were collected and implemented with those recently published [28,35,36] The quality of a predictive method depends on a variety of factors such as quality of data set used in its development and validation. For this reason, an analysis of experimental data was performed to check inaccuracies/uncertainties of the data, by consulting mainly National Institute of Standards and Technology (NIST) [34], other works and compilations.…”

Section: Experimental Datamentioning

confidence: 99%