A theoretical investigation of decomposition and reactivity of the atmospheric C3F7OCH2O radical
The present theoretical investigation involves the ab initio quantum mechanical study of the decomposition and reactivity mechanism of the C3F7OCH2O radical that is formed from HFE-7000. Geometry of reactants, products and transition states were optimized at B3LYP and B3PW91 levels of theory with 6-...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2017-05-01
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| Series: | Arabian Journal of Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535213001652 |