Understanding the CO capture reaction through electronic structure analysis of four-membered-ring group-13/N- and B/group-15-based Lewis acid-base pairs.

ABSTRACT: Incomplete combustion yields a significant byproduct, known for its high toxicity to humans: gas phase carbon monoxide (CO). This study utilized several advanced theoretical methods to examine the factors contributing to the activation energy involved in CO capture by a frustrated Lewis pair (FLP) and to forecast the potential success of the CO capture reaction. The current theoretical findings indicate that among the four-membered-ring Group-13/N-FLP and B/Group-15-FLP molecules, only the B/N-based FLP-type molecule effectively captures CO, considering both thermodynamics and kinetics. According to the results obtained through energy decomposition analysis-natural orbitals for chemical valence (EDA-NOCV), it can be concluded that the donor-acceptor (singlet-singlet) model, rather than the

SUBMITTER: Zhang ZF 

PROVIDER: S-EPMC11197930 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature