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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| Format: | Article |
| Language: | Russian |
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MIREA - Russian Technological University
2009-02-01
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| Series: | Тонкие химические технологии |
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| Online Access: | https://www.finechem-mirea.ru/jour/article/view/1125 |
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| author | Yu. B. Kirillov N. M. Klimenko |
| author_facet | Yu. B. Kirillov N. M. Klimenko |
| author_sort | Yu. B. Kirillov |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-11aff30cef8f447291c09e79eea067f8 |
| institution | Kabale University |
| issn | 2410-6593 2686-7575 |
| language | Russian |
| publishDate | 2009-02-01 |
| publisher | MIREA - Russian Technological University |
| record_format | Article |
| series | Тонкие химические технологии |
| spelling | doaj-art-11aff30cef8f447291c09e79eea067f82025-08-20T03:43:11ZrusMIREA - Russian Technological UniversityТонкие химические технологии2410-65932686-75752009-02-014142461119Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetyleneYu. B. Kirillov0N. M. Klimenko1МИТХТ им. М.В. Ломоносова, 119571, Москва, пр-т Вернадского, д. 86МИТХТ им. М.В. Ломоносова, 119571, Москва, пр-т Вернадского, д. 86Potential 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.https://www.finechem-mirea.ru/jour/article/view/1125gas-phased reactionselectrophilenucleophileacetylenemethylacetylenealkynesnon-empirical harthree-fock-ruthane methodgaussian-03electronic correlationmarkovnikov's ruletransition statereaction heatactivation energy |
| spellingShingle | Yu. B. Kirillov N. M. Klimenko Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene Тонкие химические технологии gas-phased reactions electrophile nucleophile acetylene methylacetylene alkynes non-empirical harthree-fock-ruthane method gaussian-03 electronic correlation markovnikov's rule transition state reaction heat activation energy |
| title | Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene |
| title_full | Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene |
| title_fullStr | Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene |
| title_full_unstemmed | Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene |
| title_short | Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene |
| title_sort | non empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene |
| topic | gas-phased reactions electrophile nucleophile acetylene methylacetylene alkynes non-empirical harthree-fock-ruthane method gaussian-03 electronic correlation markovnikov's rule transition state reaction heat activation energy |
| url | https://www.finechem-mirea.ru/jour/article/view/1125 |
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