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Glucose isomerization to fructose has been investigated via cyclic and open chain mechanisms. In water, the calculations support the cyclic mechanism of glucose isomerization; with the predicted activation free energy is 23.8 kcal\u00a0mol\u22121<\/jats:sup> at experimental condition. Conversely, open ring mechanism is more favorable in ILs with the energy barrier is 32.4 kcal\u00a0mol\u22121<\/jats:sup>. Moreover, the transformation of fructose into HMF via cyclic mechanism is reasonable; the calculated activation barriers are 16.0 and 21.5 kcal\u00a0mol\u22121<\/jats:sup> in aqueous and ILs solutions, respectively. The solvent effects of ILs could be explained by the decomposition of free energies and radial distribution functions of solute\u2010solvent that are produced by RISM\u2010SCF\u2010SEDD. \u00a9 2015 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24214","type":"journal-article","created":{"date-parts":[[2015,10,10]],"date-time":"2015-10-10T16:14:37Z","timestamp":1444493677000},"page":"327-335","source":"Crossref","is-referenced-by-count":28,"title":["Glucose transformation to 5\u2010hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study"],"prefix":"10.1002","volume":"37","author":[{"family":"Arifin","sequence":"first","affiliation":[{"name":"Department of Chemistry, Graduate School of Science Nagoya University Furo\u2010Cho, Chikusa\u2010Ku Nagoya 464\u20108601 Japan"}]},{"given":"Maneeporn","family":"Puripat","sequence":"additional","affiliation":[{"name":"Nanoscience and Technology Program, Graduate School, Chulalongkorn University Bangkok 10330 Thailand"}]},{"given":"Daisuke","family":"Yokogawa","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Graduate School of Science Nagoya University Furo\u2010Cho, Chikusa\u2010Ku Nagoya 464\u20108601 Japan"},{"name":"Institute of Transformative Bio\u2010Molecules (WPI\u2010ITbM), Nagoya Univesity Chikusa\u2010Ku Nagoya 464\u20108602 Japan"}]},{"given":"Vudhichai","family":"Parasuk","sequence":"additional","affiliation":[{"name":"Nanoscience and Technology Program, Graduate School, Chulalongkorn University Bangkok 10330 Thailand"},{"name":"Department of Chemistry, Faculty of Science Chulalongkorn University Bangkok 10330 Thailand"}]},{"given":"Stephan","family":"Irle","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Graduate School of Science Nagoya University Furo\u2010Cho, Chikusa\u2010Ku Nagoya 464\u20108601 Japan"},{"name":"Institute of Transformative Bio\u2010Molecules (WPI\u2010ITbM), Nagoya Univesity Chikusa\u2010Ku Nagoya 464\u20108602 Japan"}]}],"member":"311","published-online":{"date-parts":[[2015,10,10]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcata.2010.06.049"},{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.indcrop.2003.10.006"},{"key":"e_1_2_6_3_1","doi-asserted-by":"crossref","first-page":"144","DOI":"10.15376\/biores.6.1.144-153","volume":"6","author":"Gao W. 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