Carbodiborylenes: Computational Discovery of 1,3-Diboraallenes Capable of Multiple Complexation of CO 2 and CS 2

Key Points

• The study aims to discover novel diboraallenes that can complex with CO2 and CS2 using computational methods.
• Utilized computational modeling to investigate carbodiborylenes and their interactions with gaseous CO2 and CS2.
• Analyzed the ability of 1,3-diboraallenes to form stable complexes with the mentioned gases.
• Identified multiple diboraallenes capable of strong complexation with CO2 and CS2.
• Demonstrated superior binding energies in targeting gas capture applications.