Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene
Potential energy surfaces of gas-phased synchronous addition of HF to acetylene and methylacetylene. A non-empirical Harthree-Fock-Ruthane method (Gaussian-03, G-31++G** basis) with electronic correlation consideration in MP2 approximation (Moeller-Plesseth 2nd grade) was used. Reaction heats and ac...
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| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
| Published: |
MIREA - Russian Technological University
2009-02-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/1125 |
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| Summary: | Potential energy surfaces of gas-phased synchronous addition of HF to acetylene and methylacetylene. A non-empirical Harthree-Fock-Ruthane method (Gaussian-03, G-31++G** basis) with electronic correlation consideration in MP2 approximation (Moeller-Plesseth 2nd grade) was used. Reaction heats and activation energies were calculated. Reaction heat of HF addition to acetylene molecule is -19.5 kcal/mol, activation energy is 52.3 kcal/mol. Reaction heats of HF addition to methylacetylene according to Markovnikov's rule and against it comprise -20.7 and -16.1 kcal/mol; activation energies are 48.0 and 53.5 kcal/mol accordingly. It was established that HF addition to methylacetylene molecule with formation of 2-fluoropropene is more energetically advantageous according to Markovnikov's rule kinetically as well as thermodynamically. |
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| ISSN: | 2410-6593 2686-7575 |