https://www.selleckchem.com/pr....oducts/imidazole-ket
In this article, 20 ns molecular dynamic (MD) simulations and density functional theory (DFT) were used to investigate the absorption of CO2 molecules by some functionalized 1,8-diazabicyclo[5,4,0]-udec-7-ene (DBU)-based ILs. According to the MD results, the highest coordination number for NC is observed in the case of [DBUH+][Im-], which indicates that the functionalization of the imidazole anion by different alkyl groups decreases the interaction ability of the anion with CO2 molecules. The addition of water molecules
お気に入り
コメント
シェア
