A Computational Study of the Reaction Cyanoacetylene and Cyano Radical leading to 2-Butynedinitrile and Hydrogen Radical

TL;DR

This study uses electronic structure calculations to analyze the reaction between cyanoacetylene and cyano radical, identifying key stationary points and comparing ab initio methods for accuracy and computational efficiency.

Contribution

It provides a detailed computational characterization of the reaction pathway and evaluates different ab initio methods for describing stationary points.

Findings

B2PLYP methods better describe saddle point geometries.

B3LYP performs better for minima.

Energy comparisons inform method selection for accuracy and cost.

Abstract

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.