# Mechanism of Methyl Transfer Reaction between CH3Co(dmgBF2)2py and PPh3Ni(Triphos)

## TL;DR

This paper studies the methyl transfer reaction between two compounds using DFT calculations to understand the mechanism and its relevance to an enzyme's catalytic process.

## Contribution

The study provides new insights into the reaction mechanism and the role of intermolecular interactions in methyl transfer.

## Key findings

- Intermolecular interactions play a crucial role in the methyl transfer reaction.
- Solvent effects significantly influence the reaction's energetics.

## Abstract

DFT calculations were performed for the methyl group transfer reaction between CH3Co (dmgBF2)py and PPh3Ni(Triphos). The reaction mechanism and its energetics were investigated. This reaction is relevant to the catalytic mechanism of the enzyme acetyl coenzyme A synthase. BP86 and PBE functionals and dispersion corrections were used. It was found that intermolecular interactions are very important for this reaction. The influence of the solvent on the reaction was studied.