A computational analysis of the reaction of atomic oxygen O(3P) with acrylonitrile

TL;DR

This study uses electronic structure calculations to analyze the reaction between atomic oxygen and acrylonitrile, focusing on long-range interactions and evaluating different computational methods for accuracy.

Contribution

It identifies the most suitable ab initio methods for modeling long-range interactions in the reaction between atomic oxygen and acrylonitrile.

Findings

B2PLYPD3 provides the best description of long-range interactions.

CAM-B3LYP offers a good balance between accuracy and computational cost.

The study enhances understanding of reaction mechanisms involving atomic oxygen and acrylonitrile.

Abstract

The work is focused on the characterization of a long-range interacting complex in the reaction between atomic oxygen, in its ground state O(3P) and acrylonitrile CH2CHCN, also known as vinyl cyanide or cyano ethylene, through electronic structure calculations. Different ab initio methods have been used in order to understand which functional provides a better description of the long-range interaction. The results of the work suggest that B2PLYPD3 gives the best description of the long-range interaction, while CAM-B3LYP represents the best compromise between chemical accuracy and computational cost.