Please use this identifier to cite or link to this item:
https://scholarbank.nus.edu.sg/handle/10635/115978
DC Field | Value | |
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dc.title | The alternative thermal decomposition mode of 2-oxetanone and 2-azetidinone: A DFT and PES study | |
dc.contributor.author | Lim, C.C. | |
dc.contributor.author | Xu, Z.P. | |
dc.contributor.author | Huang, H.H. | |
dc.contributor.author | Mok, C.Y. | |
dc.contributor.author | Chin, W.S. | |
dc.date.accessioned | 2014-12-12T07:34:52Z | |
dc.date.available | 2014-12-12T07:34:52Z | |
dc.date.issued | 2000-07-28 | |
dc.identifier.citation | Lim, 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.issn | 00092614 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/115978 | |
dc.description.abstract | We 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.source | Scopus | |
dc.type | Article | |
dc.contributor.department | CHEMISTRY | |
dc.contributor.department | CHEMICAL AND PROCESS ENGINEERING CENTRE | |
dc.description.sourcetitle | Chemical Physics Letters | |
dc.description.volume | 325 | |
dc.description.issue | 4 | |
dc.description.page | 433-439 | |
dc.description.coden | CHPLB | |
dc.identifier.isiut | NOT_IN_WOS | |
Appears in Collections: | Staff Publications |
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