# Modulation of the Product Upon the Reaction of CO2 With Dimethylamine Cluster: A Topological Analysis of the Reaction Mechanism

## TL;DR

This study explores how the size of dimethylamine clusters affects the reaction with CO2, revealing how it influences the reaction's feasibility and product formation.

## Contribution

The paper introduces a topological analysis of the reaction mechanism showing how cluster size modulates CO2 conversion.

## Key findings

- DMA cluster size significantly affects CO2 conversion energetically and structurally.
- Larger DMA clusters reduce the energy barrier for the rate-limiting step, making the reaction viable.
- Carbamic acid hydrogen bonded with a DMA dimer is the unique product of the reaction with a DMA trimer.

## Abstract

The capture, activation, and reaction of carbon dioxide with dimethylamine (DMA) clusters have been investigated theoretically in the gas phase. The electronic structure of various compounds has been obtained using the density functional theory approach. The partitioning of the reaction path into different domains of structural stability has been done within the framework of the electron localization function (ELF) analysis. It has been found that DMA cluster size is a key parameter in modulating CO2 conversion, both energetically and structurally. It has been shown that as the size of DMA clusters increases, hidden domains transform into real domains and the energy barrier for the rate‐limiting step significantly decreases, so that a slow and unlikely reaction becomes an instantaneous and viable reaction. Carbamic acid hydrogen bonded with a DMA dimer is the unique product of the reaction of CO2 with a DMA trimer.