Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/115978
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dc.titleThe alternative thermal decomposition mode of 2-oxetanone and 2-azetidinone: A DFT and PES study
dc.contributor.authorLim, C.C.
dc.contributor.authorXu, Z.P.
dc.contributor.authorHuang, H.H.
dc.contributor.authorMok, C.Y.
dc.contributor.authorChin, W.S.
dc.date.accessioned2014-12-12T07:34:52Z
dc.date.available2014-12-12T07:34:52Z
dc.date.issued2000-07-28
dc.identifier.citationLim, C.C.,Xu, Z.P.,Huang, H.H.,Mok, C.Y.,Chin, W.S. (2000-07-28). The alternative thermal decomposition mode of 2-oxetanone and 2-azetidinone: A DFT and PES study. Chemical Physics Letters 325 (4) : 433-439. ScholarBank@NUS Repository.
dc.identifier.issn00092614
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/115978
dc.description.abstractWe have found that, while 2-oxetanone undergoes thermal decarboxylation at 350°C to give CO2 and ethene, 2-azetidinone proceeds in two different modes at 550°C, giving isocyanic acid, ethene, ketene, hydrogen cyanide and carbon monoxide among the pyrolysis products. B3LYP/6-31G** calculations were performed to investigate the two alternative cycloreversion pathways for the two compounds. Theoretical thermodynamic data predicted that decarboxylation of 2-oxetanone has among the lowest activation barrier (159 kJ mol-1) and free energy (ΔG=-183 kJ mol-1). While the cycloreversion to ethene can be classified as a concerted asynchronous process, natural bond orbital (NBO) analysis suggested that the cycloreversion to ketene is more asynchronous for 2-azetidinone than for 2-oxetanone.
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.contributor.departmentCHEMICAL AND PROCESS ENGINEERING CENTRE
dc.description.sourcetitleChemical Physics Letters
dc.description.volume325
dc.description.issue4
dc.description.page433-439
dc.description.codenCHPLB
dc.identifier.isiutNOT_IN_WOS
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