Study on desulfurization mechanism of ionic liquid extractant based on Gaussian quantitative calculation
Xinyu Liu, Jing Fang, Wenwen Zheng, Zhaoyang Tan, Xiaozhou Zheng, Jiandong Di
Topics & Concepts
ChemistryNatural bond orbitalvan der Waals forceFlue-gas desulfurizationHydrogen bondDensity functional theoryInteraction energyComputational chemistryBenzothiopheneIonic liquidChemical physicsIonic bondingPhysical chemistryMoleculeOrganic chemistryThiopheneIonCatalysisIonic liquids properties and applicationsCrystallography and molecular interactionsCarbon dioxide utilization in catalysis