The present work focuses on the characterization of the reaction between cyanoacetylene and cyano radical by electronic structure calculations of the stationary points along the minimum energy path. One channel, leading to C4N2 (2-Butynedinitrile) + H, was selected due to the importance of its products. Using different ab initio methods, a number of stationary points of the potential energy surface were characterized. The energy values of these minima were compared in order to weight the computational costs in relation to chemical accuracy. The results of this works suggests that B2PLYP (and B2PLYPD3) gave a better description of the saddle point geometry, while B3LYP works better for minima.
CITATION STYLE
Valença Ferreira de Aragão, E., Faginas-Lago, N., Rosi, M., Mancini, L., Balucani, N., & Skouteris, D. (2020). A computational study of the reaction cyanoacetylene and cyano radical leading to 2-butynedinitrile and hydrogen radical. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 12251 LNCS, pp. 707–716). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-3-030-58808-3_51
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