eprintid: 12732 rev_number: 2 eprint_status: archive userid: 1 dir: disk0/00/01/27/32 datestamp: 2023-11-10 03:27:17 lastmod: 2023-11-10 03:27:17 status_changed: 2023-11-10 01:49:23 type: article metadata_visibility: show creators_name: Agutaya, J.K.C.N. creators_name: Inoue, R. creators_name: Vin Tsie, S.S. creators_name: Quitain, A.T. creators_name: De La Peña-García, J. creators_name: Pérez-Sánchez, H. creators_name: Sasaki, M. creators_name: Kida, T. title: Metal-Free Synthesis of HMF from Glucose Using the Supercritical CO2-Subcritical H2O-Isopropanol System ispublished: pub keywords: Carbon dioxide; Density functional theory; Ionic liquids, 5 hydroxymethyl furfurals; Box-Behnken design; Effect of temperature; Green reaction medium; Mechanistic studies; Metal-based catalysts; Metal-free synthesis; Response surface methodology, Glucose note: cited By 9 abstract: 5-Hydroxymethylfurfural (HMF) is a promising building block for the production of biofuels and fine chemicals. While HMF can be derived from biomass, specifically sugars, its synthesis typically requires the use of metal-based catalysts and ionic liquids. In this study, the supercritical CO2-subcritical H2O-isopropanol system was proposed as a green reaction medium for the conversion of glucose to HMF. The response surface methodology based on the Box-Behnken design was used to investigate the effect of temperature, pressure, and isopropanol concentration on the yield of HMF. From the quadratic models, the highest HMF yield was predicted to be 38.3 with a corresponding glucose conversion of 87.5 at 200 °C, 16 MPa, and 8 vol isopropanol. A mechanistic study based on the density functional theory was also performed and the results revealed that isopropanol can facilitate the various hydride shifts that occur in the conversion of glucose to HMF. Copyright © 2020 American Chemical Society. date: 2020 publisher: American Chemical Society official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85095430018&doi=10.1021%2facs.iecr.0c03551&partnerID=40&md5=8db21ba117e9e1580261c9aa235eaae4 id_number: 10.1021/acs.iecr.0c03551 full_text_status: none publication: Industrial and Engineering Chemistry Research volume: 59 number: 38 pagerange: 16527-16538 refereed: TRUE issn: 08885885 citation: Agutaya, J.K.C.N. and Inoue, R. and Vin Tsie, S.S. and Quitain, A.T. and De La Peña-García, J. and Pérez-Sánchez, H. and Sasaki, M. and Kida, T. (2020) Metal-Free Synthesis of HMF from Glucose Using the Supercritical CO2-Subcritical H2O-Isopropanol System. Industrial and Engineering Chemistry Research, 59 (38). pp. 16527-16538. ISSN 08885885