Comparison of theoretical methods for assessing the heat of formation of C1 and C2 chlorofluorocarbons and hydrochlorofluorocarbons

Zhang, Jiaheng; Zhou, Wenfeng; Li, Yubo; Gao, Haixiang; Zhou, Zhiqiang

doi:10.1016/j.jfluchem.2010.01.010

Cited by 12 publications

(11 citation statements)

References 26 publications

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“…It is noteworthy that with the fast developments in computer technology and quantum chemistry method, theoretical prediction of thermodynamic properties has become a realistic tool and has arisen a lot of interest [28,33,[35][36][37][38]. The study [37] on the HOF of hydrochlorofluoromethanes using the G3 procedure showed that the mean-absolute-deviation of the calculated results was only 4 kJ mol −1 , smaller than that of G2 (13 kJ mol −1 ).…”

Section: Introductionmentioning

confidence: 99%

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A theoretical prediction of thermodynamic properties of chlorine fluorides

Du¹,

Liu²,

Wang³

et al. 2011

Thermochimica Acta

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Section: Introductionmentioning

confidence: 99%

“…In addition, the G3 procedure was less computational demanding than G2. The HOFs of a number of chlorofluorocarbons and hydrochlorofluorocarbons calculated using the G3 and G3X methods from the atomization reaction and isodesmic reaction indicated that the results yielded from the isodesmic reaction are better [38].…”

Section: Introductionmentioning

confidence: 99%

A theoretical prediction of thermodynamic properties of chlorine fluorides

Du¹,

Liu²,

Wang³

et al. 2011

Thermochimica Acta

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“…This is the primary cause of the sizable errors in the values of calculated by the formation of CH x Cl y for molecular structures containing three or more chlorine atoms. The calculations of for CH x Cl y (y > 2) on the basis of the G3-energy for the atomization reaction reproduce the experimental estimates considerably better [34–37]. The greatest difference between the calculated and experimental value of occurs for CCl 4 .…”

Section: Resultsmentioning

confidence: 98%

Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorine

et al. 2013

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Ab initio calculations at the G3 level were used in a theoretical description of the kinetics and mechanism of the chlorine abstraction reactions from mono-, di-, tri- and tetra-chloromethane by chlorine atoms. The calculated profiles of the potential energy surface of the reaction systems show that the mechanism of the studied reactions is complex and the Cl-abstraction proceeds via the formation of intermediate complexes. The multi-step reaction mechanism consists of two elementary steps in the case of CCl4 + Cl, and three for the other reactions. Rate constants were calculated using the theoretical method based on the RRKM theory and the simplified version of the statistical adiabatic channel model. The temperature dependencies of the calculated rate constants can be expressed, in temperature range of 200–3,000 K asThe rate constants for the reverse reactions CH3/CH2Cl/CHCl2/CCl3 + Cl2 were calculated via the equilibrium constants derived theoretically. The kinetic equationsallow a very good description of the reaction kinetics. The derived expressions are a substantial supplement to the kinetic data necessary to describe and model the complex gas-phase reactions of importance in combustion and atmospheric chemistry.

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“…Because of the difficulty in obtaining the single‐point energy at the MP2/6‐311++G** level for compound 8 , the gas‐phase enthalpy of 8 was calculated by using the bond additive correction method (Scheme ) 13. The gas‐phase heat of formation of 3,5‐dimethyl‐1,2,4‐triazole (DMT) is calculated to be 211 kJ mol −1 , and that of 7 is calculated to be 921 kJ mol −1 , which is 710 kJ mol −1 (Scheme ) higher than DMT.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the introduction of each additional N 3 group increases the value of the heat of formation by 355 kJ mol −1 . Based on the additive method,13 the gas‐phase heat of formation for 8 is 2017 kJ mol −1 , which was obtained by adding four azide groups from 3,3′,5,5′‐tetramethyl‐4,4′‐azo‐1,2,4‐triazole (TMAT, Scheme ). The corresponding solid phase heat of formation for 8 is 1940 kJ mol −1 using Trouton’s rule.…”

Section: Resultsmentioning

confidence: 99%

Nitroxy/Azido‐Functionalized Triazoles as Potential Energetic Plasticizers

Tang

Shreeve

2015

Chemistry A European J

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The synthesis of a series of nitroxy- and azido-functionalized compounds, based on 4-amino-3,5-di(hydroxymethyl)-1,2,4-triazole, for possible use as an energetic plasticizers is described. All compounds were fully characterized. Two of them were further confirmed by X-ray single crystal diffraction. Energetic performance was calculated by using EXPLO5 v6.01 based on calculated heats of formation (Gaussian 03) and experimentally determined densities at 25 °C. The results show that the nitration product 1-nitro-3,5-di(nitroxymethyl)-1,2,4-triazole, containing a nitro group and two nitroxy groups, exhibits good detonation properties (D=8574 m s(-1) , P=32.7 GPa). In addition, its low melting point makes it very attractive as an energetic plasticizer in solid propellants.

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Comparison of theoretical methods for assessing the heat of formation of C1 and C2 chlorofluorocarbons and hydrochlorofluorocarbons

Cited by 12 publications

References 26 publications

A theoretical prediction of thermodynamic properties of chlorine fluorides

A theoretical prediction of thermodynamic properties of chlorine fluorides

Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorine

Nitroxy/Azido‐Functionalized Triazoles as Potential Energetic Plasticizers

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