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

Abstract

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