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 |
| Summary: | 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. |
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| ISSN: | 0352-5139 1820-7421 |