Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide | Zendy

Wenxing He | Zendy; Xiaojun Tan | Zendy; Nana Wang | Zendy; Hong Zhang | Zendy

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Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide

Author(s) -

Wenxing He,

Xiaojun Tan,

Nana Wang,

Hong Zhang

Publication year - 2015

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc150504091h

Subject(s) - ketenimine , carbene , cumulene , cycloaddition , chemistry , pericyclic reaction , photochemistry , computational chemistry , hydride , hydrogen cyanide , molecule , hydrogen , medicinal chemistry , organic chemistry , catalysis

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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