# Computational Study of the Ir-Catalyzed Formation of Allyl Carbamates from CO2

## TL;DR

This paper uses computational methods to study how iridium catalyzes the formation of allyl carbamates from CO2, focusing on the enantioselective reaction pathway.

## Contribution

The study reveals that the rate-determining step differs between (R)- and (S)-pathways in the enantioselective formation of allyl carbamates.

## Key findings

- The reaction involves an initial iridium-allyl formation followed by nucleophilic attack by a carbamate.
- The rate-determining step varies for (R)- and (S)-pathways, affecting enantioselectivity.

## Abstract

We have employed
computational methods to investigate the iridium-catalyzed
allylic substitution leading to the formation of enantioenriched allyl
carbamates from carbon dioxide (CO2). The reaction occurs
in several steps, with initial formation of an iridium-allyl, followed
by nucleophilic attack by the carbamate formed in situ from CO2 and an amine. A detailed isomeric analysis shows that the
rate-determining step differs for the (R)- and (S)-pathways. These insights are essential for understanding
reactions involving enantioselective formation of allyl carbamates
from CO2.