Heavy metal omission by nanotubes or calixarenes?

These days the application of Nanotube is widely spread in the world of green chemistry. For this aim Hg was selected to physisorption to a nanotube and calix[4]arene sulphunate. The structures were optimized by DFT method and B3LYP/lanl2dz level. Results show that the formed complex between nanotube and Hg (composite 1) is more stable than the formed complex between calixarene and Hg (composite 2). NBO analysis shows that hyperconjugative interaction with high perturbation energy causes this stability. Mulliken charges and bond lengths of atoms are calculated.

کلیدواژه ها:

DFT ، Hg ، Nanotube ، Calixarene ، Green Chemistry