The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
Mechanisms of Glycerol Dehydration
Abstract
Dehydration of neutral and protonated glycerol was investigated using quantum mechanical calculations (CBS-QB3). Calculations on neutral glycerol show that there is a high barrier for simple 1,2-dehydration, E(a)=70.9 kcal mol(-1), which is lowered to 65.2 kcal mol(-1) for pericyclic 1,3-dehydration. In contrast, the barriers for dehydration of protonated glycerol are much lower. Dehydration mechanisms involving hydride transfer, pinacol rearrangement, or substitution reactions have barriers between 20 and 25 kcal mol(-1). Loss of water from glycerol via substitution results in either oxirane or oxetane intermediates, which can inter-convert over a low barrier. Subsequent decomposition of these intermediates proceeds via either a second dehydration step or loss of formaldehyde. The computed mechanisms for decomposition of protonated glycerol are supported by the gas-phase fragmentation of protonated glycerol observed using a triple--quadrupole mass spectrometer.
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Metadata
- Authors
- Nimlos, M. R., Blanksby, S. J., Qian, X., Himmel, M. E., & Johnson, D. K.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-04-18
- Volume
- 110
- Issue
- 18
- Pages
- 6145-6156
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2045903737
- Cited by
- 296
- References
- 9
- FWCI
- 4.79
- Type
- journal article
- Language
- en
- Open access
- closed
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- Nimlos, M. R., Blanksby, S. J., Qian, X., Himmel, M. E., & Johnson, D. K. (2006). Mechanisms of Glycerol Dehydration. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp060597q
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