2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-

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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

Electron affinity determinations

EA (eV) Reference Comment
0.04 ± 0.10Desfrancois, Abdoul-Carime, et al., 1999B

Ionization energy determinations

IE (eV) Method Reference Comment
8.8 ± 0.1EIVerkin, Sukodub, et al., 1976LLK
9.00PEDougherty, Wittel, et al., 1976Vertical value; LLK

De-protonation reactions

C6H7N2O2- + Hydrogen cation = 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-

By formula: C6H7N2O2- + H+ = C6H8N2O2

Quantity Value Units Method Reference Comment
Δr369.0 ± 2.0kcal/molIMRBLee, 2005gas phase; B
Δr370.7 ± 3.2kcal/molG+TSGronert, Feng, et al., 2000gas phase; B
Quantity Value Units Method Reference Comment
Δr363.0 ± 3.1kcal/molIMRBGronert, Feng, et al., 2000gas phase; B

C6H7N2O2- + Hydrogen cation = 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-

By formula: C6H7N2O2- + H+ = C6H8N2O2

Quantity Value Units Method Reference Comment
Δr384.0 ± 3.0kcal/molIMRBLee, 2005gas phase; B

References

Go To: Top, Gas phase ion energetics data, Notes

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

Desfrancois, Abdoul-Carime, et al., 1999
Desfrancois, C.; Abdoul-Carime, H.; Carles, S.; Periquet, V.; Schermann, J.P.; Smith, D.M.A.; Adamowicz, L., Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil, J. Chem. Phys., 1999, 110, 24, 11876-11883, https://doi.org/10.1063/1.479175 . [all data]

Verkin, Sukodub, et al., 1976
Verkin, B.I.; Sukodub, L.F.; Yanson, I.K., Ionization potentials of nitrogenous bases of of nucleic acids, Dokl. Akad. Nauk SSSR, 1976, 228, 1452. [all data]

Dougherty, Wittel, et al., 1976
Dougherty, D.; Wittel, K.; Meeks, J.; McGlynn, S.P., Photoelectron spectroscopy of carbonyls. Ureas, uracils, and thymine, J. Am. Chem. Soc., 1976, 98, 3815. [all data]

Lee, 2005
Lee, J.K., Insights into nucleic acid reactivity through gas-phase experimental and computational studies, Int. J. Mass Spectrom., 2005, 240, 3, 261-272, https://doi.org/10.1016/j.ijms.2004.09.020 . [all data]

Gronert, Feng, et al., 2000
Gronert, S.; Feng, W.Y.; Chew, F.; Wu, W.M., The gas phase acid/base properties of 1,3,-dimethyluracil, 1-methyl-2-pyridone, and 1-methyl-4-pyridone: relevance to the mechanism of orotidine-5 '-monophosphate decarboxylase, Int. J. Mass Spectrom., 2000, 196, 251-258, https://doi.org/10.1016/S1387-3806(99)00191-8 . [all data]


Notes

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