Glucose and fructose to platform chemicals: understanding the thermodynamic landscapes of acid-catalysed reactions using high-level ab initio methods.

RS, Assary; T, Kim; JJ, Low; J, Greeley; LA, Curtiss

doi:10.1039/c2cp41842h

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Glucose and fructose to platform chemicals: understanding the thermodynamic landscapes of acid-catalysed reactions using high-level ab initio methods.

Shared by NobleBlocks on Aug 29, 2012 • 12:00 AM UTC

Authors:

Assary RS

Kim T

Low JJ

Abstract

Molecular level understanding of acid-catalysed conversion of sugar molecules to platform chemicals such as hydroxy-methyl furfural (HMF), furfuryl alcohol (FAL), and levulinic acid (LA) is essential for efficient biomass conversion. In this paper, the high-level G4MP2 method along with the SMD solv...

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