Niacin

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Gas phase ion energetics 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 as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
9.38PEDougherty, Younathan, et al., 1978LLK

De-protonation reactions

C6H4NO2- + Hydrogen cation = Niacin

By formula: C6H4NO2- + H+ = C6H5NO2

Quantity Value Units Method Reference Comment
Δr334.4 ± 2.0kcal/molCIDCSchafman and Wenthold, 2007gas phase; B
Δr333.4 ± 2.9kcal/molG+TSBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid; B
Quantity Value Units Method Reference Comment
Δr327.4 ± 2.2kcal/molH-TSSchafman and Wenthold, 2007gas phase; B
Δr326.4 ± 2.7kcal/molIMRBBreuker, Knochenmuss, et al., 1999gas phase; Acid: nicotinic acid; B

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.

Dougherty, Younathan, et al., 1978
Dougherty, D.; Younathan, E.S.; Voll, R.; Abdulnur, S.; McGlynn, S.P., Photoelectron spectroscopy of some biological molecules, J. Electron Spectrosc. Relat. Phenom., 1978, 13, 379. [all data]

Schafman and Wenthold, 2007
Schafman, B.S.; Wenthold, P.G., Regioselectivity of pyridine deprotonation in the gas phase, J. Org. Chem., 2007, 72, 5, 1645-1651, https://doi.org/10.1021/jo062117x . [all data]

Breuker, Knochenmuss, et al., 1999
Breuker, K.; Knochenmuss, R.; Zenobi, R., Gas-phase basicities of deprotonated matrix-assisted laser desorption/ionization matrix molecules, Int. J. Mass Spectrom., 1999, 184, 1, 25-38, https://doi.org/10.1016/S1387-3806(98)14200-8 . [all data]


Notes

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