Thermochemistry of organic, heteroorganic and inorganic species. XV. The enthalpies of formation for halogenides of main group elements

Takhistov, V. V.; Golovin, A. I.

doi:10.1016/j.molstruc.2005.06.028

Cited by 11 publications

(12 citation statements)

References 92 publications

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“…Feller and Dixon report Δ f H °(0 K) = –1608.7 ± 4. kJ mol −1 . The present calculation comes from Ho and Melius and also Takhistov and Golovin report Δ f H °(298 K) = –1615. ± 4.2 kJ mol −1 .…”

Section: Discussionmentioning

confidence: 82%

“…SiH 4 was calculated by JANAF Δ f H °(298 K) = 34.3 ± 2 kJ mol −1 . Ho and Melius report Δ f H °(298 K) = 34.3 kJ mol −1 as well as Takhistov and Golovin . Michels and Hobbs report for the G2 method Δ f H °(298 K) = 24.7 kJ mol −1 , Katzer et al .…”

Section: Discussionmentioning

confidence: 83%

“…. Becerra and Walsh reported Δ f H °(298 K) = –1200 ± 21 kJ mol −1 , and Takhistov and Golovin proposed Δ f H °(298 K) = –1198.7 kJ mol −1 . The unused G3B3 value is Δ f H °(298 K) = –1193.5 ± 8 kJ mol −1 .…”

Section: Discussionmentioning

confidence: 99%

“…We provide calculated heat of formation values for both temperatures to make the comparison of data with different reference temperatures easier. Takhistov and Golovin did not calculate any new data, but analyzed the existing literature for many elements including silicon and decided by comparison which is the best value. Sukkaew et al .…”

Section: Introductionmentioning

confidence: 99%

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Ideal gas thermochemical properties of silicon containing inorganic, organic compounds, radicals, and ions

Burcat

Goos

2018

Int J of Chemical Kinetics

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The ideal gas thermochemical properties such as standard heat of formation, entropy, and heat capacities of 112 inorganic and 35 organic neutral compounds, radicals, and ions containing silicon were calculated using molecular properties obtained with the G3B3 (or G3//B3LYP) method. Among them were linear and cyclic silanes, silenes, hydrocarbonsilanes, fluorine, and oxygen containing compounds. Many of their molecular and thermodynamic properties were calculated for the first time and 16 of them had no CAS number. Additionally the thermochemical properties were presented in the NASA 7 term polynomial format for the temperature range of 200‐6000 K commonly used in chemical kinetic modeling and simulation programs. The polynomials are available in the Supporting Information supplement to this article free of charge.

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Section: Discussionmentioning

confidence: 82%

Section: Discussionmentioning

confidence: 83%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ideal gas thermochemical properties of silicon containing inorganic, organic compounds, radicals, and ions

Burcat

Goos

2018

Int J of Chemical Kinetics

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“…6 Over the last three years, there has been a large number of papers published in this area, and theoretical research found in these literature include thermodynamic equilibrium calculations for mixtures involving B/F/N/H. 7,8 Taking a wide view of the related questions being researched, there is no system being studied that centers on the boron element and compares the thermodynamic properties of different kinds of borides, especially the heats of formation. Considering the weakness in processing halide-containing systems for Gaussian-n methods, 9 there are also no series of high-level calculations for chlorinated boron compounds that have been done -in particular the heat of formation for B 2 Cl 4 , despite it being very important for the research of polyboron halide.…”

Section: Introductionmentioning

confidence: 99%

Heats of Formation for Boron Compounds Based on Quantum Chemical Calculations

Zhang

Wei

Mao

et al. 2010

J. Theor. Comput. Chem.

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We have calculated the heats of formation at 298.15 K of series of boron compounds including H, N, O, F, Cl atoms using the atomization enthalpies analysis based on eleven quantum chemical calculations. The majority of calculated values are in excellent agreement with available experiment values and Gaussian-n methods perform more accurate evaluations than other approaches. As with the existing literature, the following calculations of the heats of formation of borides containing light atoms are recommended as accurate values: ∆ f H G2,298 (BH) = 442.731 kJ·mol −1 , ∆ f H G2,298 (BF 3 ) = −1135.749 kJ·mol −1 , the deviations are respectively 0.031 kJ·mol −1 and 0.251 kJ·mol −1 . Furthermore, ab initio calculations of heats of formation of chlorinated boron compounds also show good accuracy and comparisons with previous thermodynamics data are made.

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Thermochemistry of Organosilicon Compounds

Becerra

Walsh

2017

Organosilicon Compounds

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Thermochemistry of organic, heteroorganic and inorganic species. XV. The enthalpies of formation for halogenides of main group elements

Cited by 11 publications

References 92 publications

Ideal gas thermochemical properties of silicon containing inorganic, organic compounds, radicals, and ions

Ideal gas thermochemical properties of silicon containing inorganic, organic compounds, radicals, and ions

Heats of Formation for Boron Compounds Based on Quantum Chemical Calculations

Thermochemistry of Organosilicon Compounds

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