Abstract: Backgroud: Ionic Liquids (ILs) can be a suitable candidate which can alter many conventional organic solvents owing to their negligible vapor pressure, versatility and recyclability.
Materials and Methods: A total of four new ammonium based ILs have been synthesized by Bronsted acid-base reaction and characterized by various common analytical techniques (FT-IR, 1H-NMR, 13C-NMR). The theoretical behaviors of new ILs were explored by Computational Simulation using DFT (B3LYP) method with 6-311G (d,p) basis set at Gaussian 09.
Results: A conceptual study on the geometry.......
Keywords: Ammonium Ionic Liquid, Computational simulation, HOMO, LUMO, ADMET, Catalytic Effect
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