Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide
The cycloaddition reaction mechanism between interstellar molecules ketenimine and HCN has been investigated employing the second-order Møller-Plesset perturbation theory (MP2) method in order to better understand the reactivity of nitrogenous cumulene ketenimine with carbon-nitrogen triple...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2016-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391500091H.pdf |
| _version_ | 1818060469635645440 |
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| author | He Wenxing Tan Xiaojun Wang Nana Zhang Hong |
| author_facet | He Wenxing Tan Xiaojun Wang Nana Zhang Hong |
| author_sort | He Wenxing |
| collection | DOAJ |
| description | The cycloaddition reaction mechanism between interstellar molecules
ketenimine and HCN has been investigated employing the second-order
Møller-Plesset perturbation theory (MP2) method in order to better understand
the reactivity of nitrogenous cumulene ketenimine with carbon-nitrogen triple
bond compound HCN. Geometry optimizations and vibrational analyses have been
performed for the stationary points on the potential energy surfaces of the
system. The calculated results show that it can be produced the five-membered
cyclic carbene intermediates through pericyclic reaction processes between
ketenimine and HCN. Through the following H-transfer processes, carbene
intermediates can isomerize to the pyrazole and imidazole compounds,
respectively. The present study is helpful to understand the formation of
prebiotic species in interstellar space. |
| first_indexed | 2024-12-10T13:32:55Z |
| format | Article |
| id | doaj.art-c5c0eaa2104441d1a963e7c2518731a4 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-10T13:32:55Z |
| publishDate | 2016-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-c5c0eaa2104441d1a963e7c2518731a42022-12-22T01:46:56ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212016-01-0181218719510.2298/JSC150504091H0352-51391500091HTheoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanideHe Wenxing0Tan Xiaojun1Wang Nana2Zhang Hong3University of Jinan, College of Biological Science and Technology, Jinan, Shandong, ChinaUniversity of Jinan, College of Biological Science and Technology, Jinan, Shandong, ChinaYantai Automobile Engineering Professional College, Yantai, Shandong, ChinaJining Polytechnic, Jining, Shandong, ChinaThe cycloaddition reaction mechanism between interstellar molecules ketenimine and HCN has been investigated employing the second-order Møller-Plesset perturbation theory (MP2) method in order to better understand the reactivity of nitrogenous cumulene ketenimine with carbon-nitrogen triple bond compound HCN. Geometry optimizations and vibrational analyses have been performed for the stationary points on the potential energy surfaces of the system. The calculated results show that it can be produced the five-membered cyclic carbene intermediates through pericyclic reaction processes between ketenimine and HCN. Through the following H-transfer processes, carbene intermediates can isomerize to the pyrazole and imidazole compounds, respectively. The present study is helpful to understand the formation of prebiotic species in interstellar space.http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391500091H.pdfketeniminepericyclic reactioninterstellar moleculepyrazoleimidazole |
| spellingShingle | He Wenxing Tan Xiaojun Wang Nana Zhang Hong Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide Journal of the Serbian Chemical Society ketenimine pericyclic reaction interstellar molecule pyrazole imidazole |
| title | Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide |
| title_full | Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide |
| title_fullStr | Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide |
| title_full_unstemmed | Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide |
| title_short | Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide |
| title_sort | theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide |
| topic | ketenimine pericyclic reaction interstellar molecule pyrazole imidazole |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391500091H.pdf |
| work_keys_str_mv | AT hewenxing theoreticalstudyonthemechanismofthecycloadditionreactionbetweenketenimineandhydrogencyanide AT tanxiaojun theoreticalstudyonthemechanismofthecycloadditionreactionbetweenketenimineandhydrogencyanide AT wangnana theoreticalstudyonthemechanismofthecycloadditionreactionbetweenketenimineandhydrogencyanide AT zhanghong theoreticalstudyonthemechanismofthecycloadditionreactionbetweenketenimineandhydrogencyanide |