Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
A computational study was conducted to gain insight into the pyrolytic deformylations of levoglucose-none and isolevoglucosenone. Present B3LYP/6-31G* and CBS QB3 calculations provide valuable evidence to rule out the formation of isolevoglucosenone during the pyrolytic degradation of cellulosic mat...
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Recursos: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/6002 |
| Acesso em linha: | http://hdl.handle.net/11336/6002 |
| Access Level: | acceso abierto |
| Palavra-chave: | Levoglucosenone Isolevoglucosenone Pyrolytic Deformylation 3-Oxidopyrylium Dft https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Resumo: | A computational study was conducted to gain insight into the pyrolytic deformylations of levoglucose-none and isolevoglucosenone. Present B3LYP/6-31G* and CBS QB3 calculations provide valuable evidence to rule out the formation of isolevoglucosenone during the pyrolytic degradation of cellulosic materials. This, along with the supplementary data herein presented and with other recent reports, suggest that levoglucosenone should not be formed directly from levoglucosan (as proposed in numerous reports), but rather from another intermediate, such as 1,4:3,6-dianhydro-a- D -glucopyranose. |
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