Photoionization mass spectrometry of 2-fluoropropane and 2,2-difluoropropane. A novel determination of the proton affinity of vinyl fluoride and 1,1-difluoroethylene

Williamson, A.D.; Lebreton, Pierre; Beauchamp, J. L.

doi:10.1021/ja00426a004

Cited by 36 publications

(16 citation statements)

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“…The enthalpies of formation for monofluoropropanes were obtained using the high-temperature enthalpies of hydrogenation determined in a flow calorimeter by Lacher et al Enthalpies of the formal reactions could be found from results of the mass spectrometric study …”

Section: Resultsmentioning

confidence: 99%

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Critical Evaluation of the Enthalpies of Formation for Fluorinated Compounds Using Experimental Data and High-Level Ab Initio Calculations

Paulechka

Kazakov

2019

J. Chem. Eng. Data

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The ab initio method for the prediction of the enthalpies of formation for CHON-containing organic compounds proposed earlier (Paulechka, E.; Kazakov, A. J. Chem. Theory Comput. 2018, 14, 5920−5932) has been extended to their fluorinated derivatives. A single experimental Δ f H°m is typically available for compounds in this scope. Thus, a priori evaluation of the data quality was found to be inefficient despite all available experimental data for C 1 −C 3 hydrofluorocarbons and 34 data points for medium-sized organofluorine compounds being considered. The training set was derived by analyzing the consistency of the experimental and predicted values and the removal of outliers. Significant issues with the experimental data, including inconsistency across different laboratories, were identified, and potential causes for these problems were discussed. A conservative estimate of uncertainty for the experimental Δ f H°m of organofluorine compounds was proposed.

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Section: Resultsmentioning

confidence: 99%

“… could be found from results of the mass spectrometric study. 86 1,1,1,3,3,3-Hexafluoropropane. The enthalpies of combustion and formation for this compound were reported by Kolesov.…”

Section: Journal Of Chemical and Engineering Datamentioning

confidence: 99%

Critical Evaluation of the Enthalpies of Formation for Fluorinated Compounds Using Experimental Data and High-Level Ab Initio Calculations

Paulechka

Kazakov

2019

J. Chem. Eng. Data

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“…Because of its possible application as refrigerant and its possible effect on global warming, most of the previous researches have concentrated on its thermodynamic property, structure, infrared spectrum and reactions in atmosphere. Only a few early papers have been published which concern the dissociative ionisation and decay mechanism of valence states of CHF 2 -CH 3 using VUV photoionisation method [7][8][9][10][11][12]. In the six reported works, three of them are concerned with the fragmentation by electron impact ionisation (EI).…”

Section: Introductionmentioning

confidence: 99%

PHOTOELECTRON PHOTOION COINCIDENCE STUDY OF THE FRAGMENTATION OF VALENCE STATES OF CHF₂–CH₃⁺ IN THE RANGE 12–25 eV

Zhou

Chim

Collins

et al. 2009

Int. J. Mod. Phys. B

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Using vacuum ultraviolet radiation from a synchrotron source, threshold photoelectron photoion coincidence (TPEPICO) spectroscopy has been used to study the dissociative photoionisation of CHF 2 -CH 3 , in the photon energy from 11.8 eV to 24.8 eV. Combining with ab initio molecular orbital calculation, fragmentation process and fragmental mechanism of the valence states of parent ion are discussed. For single bond cleavage process, a statistical mechanism might govern the C-C bond cleavage, while the kinetic energy release derived from channel CHF 2 -CH 3 + → CH 3 -CHF + + F + e -shows evidence for impulsive mechanism. A two-step increase of signal CF 2 -CH 3 + / CHF 2 -CH 2 + was observed. The two-step is due to the formation of ion CF 2 -CH 3 + / CHF 2 -CH 2 + through two different dissociation channels. Both computed molecular orbital character and related G2 dissociation energy support the assumption.The ionisation threshold of 12.02 ± 0.04 eV measured from the TPES and the appearance energies (AEs) identified from the ion yield curves are presented. New or refined upper limit values of enthalpy of formation at 298K for ion CHF 2 + , CF 2 -CH 3 + and CHF-CH 3 + are derived.

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“…cyclohexane + 1, 4-difluorocyclohexane → 2 fluorocyclohexanes (6) or even from the yet simpler aliphatics such as the problematic isopropyl fluoride [111] and the indirectly determined 2,2-difluoropropane [112], cf. reaction (7).…”

Section: Introductionmentioning

confidence: 99%

Interplay of thermochemistry and structural chemistry, the journal (volume 15, 2004) and the discipline

Stem

Liebman

2006

Struct Chem

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As practiced disciplines, structural chemistry, and thermochemistry need not necessarily be related. Yet such relationships, ranging from minor to very close, can help our overall understanding and detailed analyses of the species and methods under consideration. In the current study, these relations are made more evident from among the contents of the journal "Structural Chemistry" (Vol. 15) for the year 2004. The year's articles have been reviewed, giving to most of those appearing therein a thermochemical commentary, "spin" or "slant." A special emphasis is made on raising questions or noting possible future research topics that arise when looking at the relations noted earlier.

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Photoionization mass spectrometry of 2-fluoropropane and 2,2-difluoropropane. A novel determination of the proton affinity of vinyl fluoride and 1,1-difluoroethylene

Cited by 36 publications

References 1 publication

Critical Evaluation of the Enthalpies of Formation for Fluorinated Compounds Using Experimental Data and High-Level Ab Initio Calculations

Critical Evaluation of the Enthalpies of Formation for Fluorinated Compounds Using Experimental Data and High-Level Ab Initio Calculations

PHOTOELECTRON PHOTOION COINCIDENCE STUDY OF THE FRAGMENTATION OF VALENCE STATES OF CHF₂–CH₃⁺ IN THE RANGE 12–25 eV

Interplay of thermochemistry and structural chemistry, the journal (volume 15, 2004) and the discipline

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Photoionization mass spectrometry of 2-fluoropropane and 2,2-difluoropropane. A novel determination of the proton affinity of vinyl fluoride and 1,1-difluoroethylene

Cited by 36 publications

References 1 publication

Critical Evaluation of the Enthalpies of Formation for Fluorinated Compounds Using Experimental Data and High-Level Ab Initio Calculations

Critical Evaluation of the Enthalpies of Formation for Fluorinated Compounds Using Experimental Data and High-Level Ab Initio Calculations

PHOTOELECTRON PHOTOION COINCIDENCE STUDY OF THE FRAGMENTATION OF VALENCE STATES OF CHF2–CH3+ IN THE RANGE 12–25 eV

Interplay of thermochemistry and structural chemistry, the journal (volume 15, 2004) and the discipline

Contact Info

Product

Resources

About

PHOTOELECTRON PHOTOION COINCIDENCE STUDY OF THE FRAGMENTATION OF VALENCE STATES OF CHF₂–CH₃⁺ IN THE RANGE 12–25 eV