The reaction of 2-naphthyl with 1,3-butadiene: a theoretical study
This work is devoted to a theoretical study of the 2-naphthyl + 1,3-butadiene reaction aimed at understanding the hydrogen-loss mechanism in the reactions of n-naphthyl (n=1,2) with 1,3-butadiene. All intermediates and transition states, their vibrational frequencies and zero-point vibrational energ...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2018-01-01
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| Series: | MATEC Web of Conferences |
| Online Access: | https://doi.org/10.1051/matecconf/201820900027 |
| Summary: | This work is devoted to a theoretical study of the 2-naphthyl + 1,3-butadiene reaction aimed at understanding the hydrogen-loss mechanism in the reactions of n-naphthyl (n=1,2) with 1,3-butadiene. All intermediates and transition states, their vibrational frequencies and zero-point vibrational energies, and the potential energy diagram were calculated at the G3(MP2,CC)//B3LYP/6-311G** theoretical level. The estimate of the reaction rate constant gives the order of 10-13 cm3 molecule-1 s-1 at temperatures below 500 K. |
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| ISSN: | 2261-236X |