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THEORETICAL STUDY OF THE CONVERSION FROM 5-HYDROXYMETHYLFURAN-2-CARBALDEHYDE TO 2-HYDROXY-5-METHYLENE-2,5-DIHYDRO-FURAN-2CARBALDEHYDE IN THE LEVULINIC ACID FORMATION PROCESS
Alternative TitleBioResources
Wang, Ze; Lin, Weigang; Song, Wenli
2011
Source PublicationBIORESOURCES
ISSN1930-2126
Volume6Issue:4Pages:4045-4054
AbstractA novel reaction route was proposed from 5-hydroxymethylfuran-2-carbaldehyde (HMFCA) to 2-hydroxy-5-methylene-2,5-dihydro-furan-2carbaldehyde (HMDFC) on the basis of the mechanism previously offered by Horvat, to account for the formation mechanism of levulinic acid. The probabilities of the two mechanisms were compared by Gaussian 03 software. It was found that the conversion from HMFCA to HMDFC in the newly deduced mechanism has a lower net energy requirement than that in the original mechanism, and thus should be more preferable. The mechanism indicates that HMFCA is initially protonized by H+ addition at the position 5 of the furan ring, and then combines with OH-, thereby completing the hydration process after isomerization. Finally, an H2O molecule is released, forming the intended intermediate product of HMDFC.; A novel reaction route was proposed from 5-hydroxymethylfuran-2-carbaldehyde (HMFCA) to 2-hydroxy-5-methylene-2,5-dihydro-furan-2carbaldehyde (HMDFC) on the basis of the mechanism previously offered by Horvat, to account for the formation mechanism of levulinic acid. The probabilities of the two mechanisms were compared by Gaussian 03 software. It was found that the conversion from HMFCA to HMDFC in the newly deduced mechanism has a lower net energy requirement than that in the original mechanism, and thus should be more preferable. The mechanism indicates that HMFCA is initially protonized by H+ addition at the position 5 of the furan ring, and then combines with OH-, thereby completing the hydration process after isomerization. Finally, an H2O molecule is released, forming the intended intermediate product of HMDFC.
KeywordLevulinic Acid Mechanism Transition State
SubtypeReview
WOS HeadingsScience & Technology ; Technology
URL查看原文
Indexed BySCI
Language英语
WOS KeywordTRANSITION-STATES ; MECHANISM ; GLUCOSE
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Paper & Wood
WOS IDWOS:000298119500030
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Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6508
Collection研究所(批量导入)
AffiliationChinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Wang, Ze,Lin, Weigang,Song, Wenli. THEORETICAL STUDY OF THE CONVERSION FROM 5-HYDROXYMETHYLFURAN-2-CARBALDEHYDE TO 2-HYDROXY-5-METHYLENE-2,5-DIHYDRO-FURAN-2CARBALDEHYDE IN THE LEVULINIC ACID FORMATION PROCESS[J]. BIORESOURCES,2011,6(4):4045-4054.
APA Wang, Ze,Lin, Weigang,&Song, Wenli.(2011).THEORETICAL STUDY OF THE CONVERSION FROM 5-HYDROXYMETHYLFURAN-2-CARBALDEHYDE TO 2-HYDROXY-5-METHYLENE-2,5-DIHYDRO-FURAN-2CARBALDEHYDE IN THE LEVULINIC ACID FORMATION PROCESS.BIORESOURCES,6(4),4045-4054.
MLA Wang, Ze,et al."THEORETICAL STUDY OF THE CONVERSION FROM 5-HYDROXYMETHYLFURAN-2-CARBALDEHYDE TO 2-HYDROXY-5-METHYLENE-2,5-DIHYDRO-FURAN-2CARBALDEHYDE IN THE LEVULINIC ACID FORMATION PROCESS".BIORESOURCES 6.4(2011):4045-4054.
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