Ideal gas thermodynamic properties of ethylene and propylene

Chao, Jing; Zwolinski, Bruno J.

doi:10.1063/1.555518

Cited by 42 publications

(19 citation statements)

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“…The resultant values of B, l, and E -1 are listed in Table 4 for three levels of calculations used. [28][29][30] For the vinyl radical, we use the set of frequencies and rotational constants reported by Ervin et al 31 which is a combination of experimental measurements and ab initio calculations. In the model of reactions (1,-1) we use the PMP4 value.…”

Section: Data Analysis For Reactions (1-1)mentioning

confidence: 99%

“…Calculation of k 1 and k -1 requires knowledge of the thermochemistry of reaction. 33b Molecular properties (moments of inertia and vibrational frequencies) of C 2 H 3 , C 2 H 4 , and H 2 were taken from Ervin et al, 31 Chao and Zwolinski, 28 and JANAF Tables, 29 respectively. 29,30 The heat of formation of the vinyl radical has been a subject of controversy (see reviews in refs 31 and 32).…”

Section: Iii2 Transition State Model Of Reactionsmentioning

confidence: 99%

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Kinetics of the C₂H₃ + H₂ ⇄ H + C₂H₄ and CH₃ + H₂ ⇄ H + CH₄ Reactions

et al. 1996

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]} (8); and their complexes cis-PtCl 2 L 2 (9); trans-Pt(L)(dmso)X 2 (10); [s-(L)Pt(dmso)X] (11,12) {s-(L)[Pt(dmso)X] 2 } (13); [s-(L)PtP(OPh) 3 Cl] (14) (L = ferrocenyla-mine). The toxicity order is 1-3) 4-8 for the ferrocenylamines; the lower toxicity of tertiary amines may be due to protonation in vivo. Pt(II) complexes all show increased toxicity over the ligand. Liver, not kidney, damage is the norm from i.p. injection of 1-14 and detailed platinum distribution, blood serum and histology studies with 9 and 11 show that the platinum distribution does not correlate with liver dysfunction. Complexes 9-14, but not 1-8, were active against P-388 mouse leukaemia tumour and cisplatin-resistant sarcoma, but inactive against L-1210 mouse leukaemia and B-16 melanoma. Copyright #

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Section: Data Analysis For Reactions (1-1)mentioning

confidence: 99%

Section: Iii2 Transition State Model Of Reactionsmentioning

confidence: 99%

Kinetics of the C₂H₃ + H₂ ⇄ H + C₂H₄ and CH₃ + H₂ ⇄ H + CH₄ Reactions

et al. 1996

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“…59,60 The models of iso-C 4 H 9 and iso-C 4 H 9 q were taken from the results of the ab initio study (section III). 59,60 The models of iso-C 4 H 9 and iso-C 4 H 9 q were taken from the results of the ab initio study (section III).…”

Section: Transition-state Model Of Reactionmentioning

confidence: 99%

Unimolecular Decomposition of n-C₄H₉ and iso-C₄H₉ Radicals

Knyazev

Slagle

1996

J. Phys. Chem.

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The kinetics of the unimolecular decomposition of the n-C 4 H 9 radical has been studied experimentally in a heated tubular flow reactor coupled to a photoionization mass spectrometer. Rate constants for the decomposition were determined in time-resolved experiments as a function of temperature (560-620 K) and bath gas density ((3-18) × 10 16 molecules cm -3 ) in two bath gases, He and N 2 . The rate constants are in the falloff region under the conditions of the experiments. Structures, vibrational frequencies, and barriers for internal rotations of n-butyl and iso-butyl radicals and their decomposition transition states were obtained by ab initio calculations using UHF/6-31G* and MP2/6-31G* methods. The results of ab initio calculation, together with the reanalysis of earlier studies of the reverse reactions, were used to create transition-state models of the reactions of unimolecular decomposition of n-butyl (1) and iso-butyl (2) radicals. Falloff behavior of reaction 1 was reproduced using master equation modeling with the energy barrier height for decomposition obtained from optimization of the agreement between experimental and calculated rate constants. The values of 〈∆E〉 all ) -28 cm -1 (He) and -40 cm -1 (N 2 ) for the average energy loss per collision were obtained using an exponential-down model. The resulting models of the reactions provide the high-pressure limit rate constants for the decomposition reactions (k 1 ∞ (n-C 4 H 9 f C 2 H 5 + C 2 H 4 ) ) 1.06 × 10 13 exp(-14005 K/T), k 2 ∞ (iso-C 4 H 9 f CH 3 + C 3 H 6 ) ) 2.14 × 10 12 T 0.65 exp(-15529 K/T) s -1 ) and the reverse reactions (k -1 ∞ (C 2 H 5 + C 2 H 4 f n-C 4 H 9 ) ) 6.59 × 10 -21 T 2.44 exp(-2697 K/T), k -2 ∞ (CH 3 + C 3 H 6 f iso-C 4 H 9 ) ) 1.66× 10 -20 T 2.57 exp(-3879 K/T) cm 3 molecule -1 s -1 ). Parametrization of the temperature and pressure dependence of the unimolecular rate constants for the temperature range 298-900 K and pressures 0.001-10 atm in He and N 2 is provided using the modified Lindemann-Hinshelwood expression.X Abstract published in AdVance ACS Abstracts, February 15, 1996.n-C 4 H 9 a C 2 H 5 + C 2 H 4 (1,-1) 5318

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“…2), the composition of ε-phase in these samples was determined assuming the stoichiometric composition, Fe2(N,C)1, for ζ with a ratio between nitrogen and carbon atoms equal to that of the total sample composition. Phases θ, χ, α χ, θ, γ', ε χ, ε ε, ζ ε ε, ζ † Activities are calculated using thermodynamic data given in references [14] and [15].…”

Section: Methodsmentioning

confidence: 99%

The ternary Fe-C-N system: Homogeneous distributions of nitrogen and carbon

Brink

Ståhl

Christiansen

et al. 2017

Journal of Alloys and Compounds

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Ideal gas thermodynamic properties of ethylene and propylene

Cited by 42 publications

References 25 publications

Kinetics of the C₂H₃ + H₂ ⇄ H + C₂H₄ and CH₃ + H₂ ⇄ H + CH₄ Reactions

Kinetics of the C₂H₃ + H₂ ⇄ H + C₂H₄ and CH₃ + H₂ ⇄ H + CH₄ Reactions

Unimolecular Decomposition of n-C₄H₉ and iso-C₄H₉ Radicals

The ternary Fe-C-N system: Homogeneous distributions of nitrogen and carbon

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Ideal gas thermodynamic properties of ethylene and propylene

Cited by 42 publications

References 25 publications

Kinetics of the C2H3 + H2 ⇄ H + C2H4 and CH3 + H2 ⇄ H + CH4 Reactions

Kinetics of the C2H3 + H2 ⇄ H + C2H4 and CH3 + H2 ⇄ H + CH4 Reactions

Unimolecular Decomposition of n-C4H9 and iso-C4H9 Radicals

The ternary Fe-C-N system: Homogeneous distributions of nitrogen and carbon

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Kinetics of the C₂H₃ + H₂ ⇄ H + C₂H₄ and CH₃ + H₂ ⇄ H + CH₄ Reactions

Kinetics of the C₂H₃ + H₂ ⇄ H + C₂H₄ and CH₃ + H₂ ⇄ H + CH₄ Reactions

Unimolecular Decomposition of n-C₄H₉ and iso-C₄H₉ Radicals