Mechanisms of Glycerol DehydrationClick to copy article linkArticle link copied!
- Mark R. Nimlos*Mark R. NimlosTo whom correspondence should be addressed. E-mail: [email protected].National Bioenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401, U.S.A., Department of Chemistry, University of Wollongong, Wollongong, NSW 2522, Australia, and Rx-Innovation, Inc., Fort Collins, Colorado 80525, U.S.A.More by Mark R. Nimlos
- Stephen J. BlanksbyStephen J. BlanksbyNational Bioenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401, U.S.A., Department of Chemistry, University of Wollongong, Wollongong, NSW 2522, Australia, and Rx-Innovation, Inc., Fort Collins, Colorado 80525, U.S.A.More by Stephen J. Blanksby
- Xianghong QianXianghong QianNational Bioenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401, U.S.A., Department of Chemistry, University of Wollongong, Wollongong, NSW 2522, Australia, and Rx-Innovation, Inc., Fort Collins, Colorado 80525, U.S.A.More by Xianghong Qian
- Michael E. HimmelMichael E. HimmelNational Bioenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401, U.S.A., Department of Chemistry, University of Wollongong, Wollongong, NSW 2522, Australia, and Rx-Innovation, Inc., Fort Collins, Colorado 80525, U.S.A.More by Michael E. Himmel
- David K. JohnsonDavid K. JohnsonNational Bioenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401, U.S.A., Department of Chemistry, University of Wollongong, Wollongong, NSW 2522, Australia, and Rx-Innovation, Inc., Fort Collins, Colorado 80525, U.S.A.More by David K. Johnson
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, Ea = 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 interconvert 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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