The DOI matches its Crossref record; 21 of the 21 references it cites were found in a registry or an index.
A Reassessment of the Bond Dissociation Energies of Peroxides. An ab Initio Study
Abstract
The strength of the O−O bond is of fundamental importance in a variety of chemical processes. Traditionally, a value of 34 kcal/mol has been ascribed to a generic O−O bond dissociation energy. The present, high-level ab initio calculations indicate that the average O−O bond energy is significantly higher, ca . 45 kcal/mol, and that the bond energy is sensitive to the bonding environment. Calculations at the G2 level of theory give bond dissociation enthalpies at 298 K of 50 kcal/mol for HOOH, 45 kcal/mol for CH 3 OOH, 39 kcal/mol for CH 3 OOCH 3, and 48 kcal/mol for HC(O)OOH and CH 3 C(O)OOH. The G2(MP2) results are similar and, additionally, give bond dissociation enthalpies of 38 kcal/mol for diacetyl peroxide, 49 kcal/mol for trifluoroperoxyacetic acid, 23 kcal/mol for isopropenyl hydroperoxide, and 22 kcal/mol for peroxynitrous acid.
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Cites
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Additivity rules for the estimation of thermochemical properties
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Cited by
Bianchi, F., Kurtén, T., Riva, M., Mohr, C., Rissanen, M. P., Roldin, P., Berndt, T., Crounse, J. D., Wennberg, P. O., Mentel, T. F., et al. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00395 · Cited by 1,084
Oxygen Binding, Activation, and Reduction to Water by Copper Proteins
Solomon, E. I., Chen, P., Metz, M., Lee, S.-K., & Palmer, A. E. (2001) · Angewandte Chemie International Edition · doi:10.1002/1521-3773(20011217)40:24<4570::aid-anie4570>3.0.co;2-4 · Cited by 836
Four‐membered cyclic peroxides: Carriers of chemical energy
Bastos, E. L., Farahani, P., Bechara, E. J. H., & Baader, W. J. (2017) · Journal of Physical Organic Chemistry · doi:10.1002/poc.3725 · Cited by 68
Metadata
- Authors
- Bach, R. D., Ayala, P. Y., & Schlegel, H. B.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 118
- Issue
- 50
- Pages
- 12758-12765
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2076833660
- Cited by
- 309
- References
- 21
- FWCI
- 4.08
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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