Computational study on the ion interaction of ellipticine: A theoretical approach toward selecting the appropriate anion

摘要: Abstract The interactions between ellipticine ( E ) and different hydrogen bond acceptor ions (F − , Cl Br AcO have been investigated theoretically based upon density functional theory (DFT) method. All these bonding communications produce interesting modification in the interaction pattern of . NBO charge calculation, IR, NMR UV–vis spectral simulation for all anionic complexes solvents reveal differential extent leading to clear selectivity toward fluoride ion chloroform. Optical spectra electronic transitions also investigated.