What is the enthalpy of formation of acrylonitrile?

Notario, Rafael; Roux, Marı́a Victoria; Liebman, Joel F.

doi:10.1007/s11224-009-9574-1

Cited by 14 publications

(8 citation statements)

References 18 publications

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“…A value of -65 ± 3 kJ mol -1 was suggested. This study parallels the earlier thermochemical studies by Liebman and coauthors on acrylic acid [22] and acrylonitrile [23].…”

Section: Issuesupporting

confidence: 89%

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

et al. 2014

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The contents of issues 3 and 4 for the calendar year 2013 are summarized in the current review of the journal Structural Chemistry. A brief thermochemical commentary is added to the summary of each paper. Abbreviations AIM Atoms in molecules BNNT Boron nitride nanotube CNC Carbon nanocone CSD Crystal structure determination DFT Density functional theory DNB 1,5-Dinitrobiuret EDA Energy decomposition analysis HF Hartree-Fock GED Gas electron diffraction GIAO Gauge-independent atomic orbital HOMA Harmonic oscillator measure of aromaticity MD Molecular dynamics MP Møller-Plesset perturbation MP2Second-order Møller-Plesset perturbation NRT Natural resonance theory ONIOM Our own N-layered integrated molecular orbital and molecular mechanics QTAIM Quantum theory of atoms-in-molecules NAO Natural atomic orbital NBO Natural bond orbital PES Potential energy surface

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“…A value of -65 ± 3 kJ mol -1 was suggested. This study parallels the earlier thermochemical studies by Liebman and coauthors on acrylic acid [22] and acrylonitrile [23].…”

Section: Issuesupporting

confidence: 89%

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

et al. 2014

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“…The contentious acrylonitrile or vinyl cyanide, whose industrial importance is matched by the disparate spread in the experimental values for formation enthalpies as highlighted by Notario et al, 93 can be computed from the now established value for methyl cyanide via: that G4 works best. Furthermore they proposed method-specific empirical corrections to the atomization procedure to improve agreement between theory and experiment.…”

Section: Beyond Atctmentioning

confidence: 99%

A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)

Simmie

2015

J. Phys. Chem. A

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Accurate thermochemical data for compounds containing C/H/N/O are required to underpin kinetics simulation and modeling of the reactions of these species in different environments. There is a dearth of experimental data so computational quantum chemistry has stepped in to fill this breach and to verify whether particular experiments are in need of revision. A number of composite model chemistries (CBS-QB3, CBS-APNO, G3, and G4) are used to compute theoretical atomization energies and hence enthalpies of formation at 0 and 298.15 K, and these are benchmarked against the best available compendium of values, the Active Thermochemical Tables or ATcT. In general the agreement is very good for some 28 species with the only discrepancy being for hydrazine. It is shown that, although individually the methods do not perform that well, collectively the mean unsigned error is <1.7 kJ mol(-1); hence, this approach provides a useful tool to screen published values and validate new experimental results. Using multiple model chemistries does have some drawbacks but can produce good results even for challenging molecules like HOON and CN2O2. The results for these smaller validated molecules are then used as anchors for determining the formation enthalpies of larger species such as methylated hydrazines and diazenes, five- and six-membered heterocyclics via carefully chosen isodesmic working reactions with the aim of resolving some discrepancies in the literature and establishing a properly validated database. This expanded database could be useful in testing the performance of computationally less-demanding density function methods with newer functionals that have the capacity to treat much larger systems than those tested here.

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“…In the next contribution, Notario et al [134] discuss the enthalpy of formation of acrylonitrile, which despite the industrial importance of this species, is still not accurately known from experiment. Using defining reactions, G2 and G3 quantum chemical calculations, and using literature sources, values between 185 and 191 kJ mol -1 were suggested with a recommended average of (188 ± 7) kJ mol -1 .…”

Section: Issuementioning

confidence: 99%

“…Complex formation was indicated by significant intensity of the OH stretching at *3400 cm -1 (theoretical) and *3000 cm -1 (experimental). The experimentally measured enthalpy of formation of acrylic acid has been looked at closely and found to be problematic: a new value has recently been suggested [134]. What can/should be said about methacrylic acid [286,287]?…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (volume 21, 2010) and the discipline

Ponikvar‐Svet

Liebman

2011

Struct Chem

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What is the enthalpy of formation of acrylonitrile?

Cited by 14 publications

References 18 publications

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)

Interplay of thermochemistry and Structural Chemistry, the journal (volume 21, 2010) and the discipline

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