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

• Published in: RSC advances Vol. 14; no. 27; pp. 19446 - 19458
• Main Authors: Zhang, Zheng-Feng, Su, Ming-Der
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 12.06.2024
• Subjects: Activation energy; Carbon; Carbon monoxide; Electronic structure; Electrons; Lewis acid; Molecular orbitals; Strain analysis; Structural analysis; Vapor phases

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) a...