Identification of the early intermediates formed in ozonolysis of cis-2-butene and limonene: a theoretical and matrix isolation study
| Autor: | Shan-shan Li, Lei Jiang, Xiao-yang Yang, Yi-sheng Xu |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Limonene Reaction mechanism Ozonolysis Alkene General Chemical Engineering Matrix isolation 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 2-Butene 0104 chemical sciences Isotopic labeling chemistry.chemical_compound chemistry Computational chemistry Density functional theory 0210 nano-technology |
| Zdroj: | RSC Advances. 9:20100-20106 |
| ISSN: | 2046-2069 |
| DOI: | 10.1039/c9ra04176a |
| Popis: | This study combined quantum chemical calculations and the matrix isolation technique to identify the formation of primary intermediates from the ozonolysis of cis-2-butene and limonene. Quantum chemical calculations were conducted under the framework of density functional theory (DFT) at M06-2x/6-311+(d, p) level of theory to predict the possible mechanism as well as the new absorption bands. New bands whose intensity increased with annealing, were observed in twin jet deposition, which indicated the formation of primary ozonides, CI and secondary ozonides in the investigated systems. Isotopic labeling (18O) experiments further supported the assignment of observed bands. The results and findings in this study would enrich the understanding of the reaction mechanism of alkene ozonolysis. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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