3H-Diazirine


Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas63.85kcal/molIonLaufer and Okabe, 197266>Hf-gas-(298) >61.7 kcal/mol
Δfgas79.3 ± 2.3kcal/molIonPaulett and Ettinger, 1963Mass spectra

Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: John E. Bartmess

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Individual Reactions

CHN2- + Hydrogen cation = 3H-Diazirine

By formula: CHN2- + H+ = CH2N2

Quantity Value Units Method Reference Comment
Δr401.7 ± 3.1kcal/molG+TSKroeker and Kass, 1990gas phase; Between MeNH2, EtNH2. The expt dHf(diazirine) disagrees with numerous l calculations by -14 kcal/mol
Quantity Value Units Method Reference Comment
Δr394.0 ± 3.0kcal/molIMRBKroeker and Kass, 1990gas phase; Between MeNH2, EtNH2. The expt dHf(diazirine) disagrees with numerous l calculations by -14 kcal/mol

N-diazirinide anion + Hydrogen cation = 3H-Diazirine

By formula: CH3N2- + H+ = CH2N2

Quantity Value Units Method Reference Comment
Δr390.2 ± 3.1kcal/molG+TSBroadus and Kass, 1999gas phase; Betweeen D2O, fluorobenzene
Quantity Value Units Method Reference Comment
Δr382.0 ± 3.0kcal/molIMRBBroadus and Kass, 1999gas phase; Betweeen D2O, fluorobenzene

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Laufer and Okabe, 1972
Laufer, A.H.; Okabe, H., Determination of the heat of formation of diazirine by photon impact, J. Phys. Chem., 1972, 76, 3504-3507. [all data]

Paulett and Ettinger, 1963
Paulett, G.S.; Ettinger, R., Mass spectra and appearance potentials of diazirine and diazomethane, J. Chem. Phys., 1963, 39, 825-827. [all data]

Kroeker and Kass, 1990
Kroeker, R.L.; Kass, S.R., Diazirinyl Anion: A Cyclic 4-pi Electron System, J. Am. Chem. Soc., 1990, 112, 24, 9024, https://doi.org/10.1021/ja00180a082 . [all data]

Broadus and Kass, 1999
Broadus, K.M.; Kass, S.R., Conjugate Base of a Cyclic Hydrazine: Formation and Energetics of N-Diaziridyl Anion, Int. J. Mass Spectrom., 1999, 185, 179, https://doi.org/10.1016/S1387-3806(98)14164-7 . [all data]


Notes

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