A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons

Heme, a biomolecule with complex structure and unique properties and strong adsorption of oxygen, is utilized as an adsorbing material for haloalkene gas molecules. It has been systematically investigated employing density functional theory. Among the haloalkene gases chosen in the present study, the interaction energy is maximum for CDFM (−10.66 kcal/mol) and lowest for TFM (−5.02 kcal/mol). The calculated bond stabilization energy for heme–haloalkene complexes correlates with findings of interaction energy. The noncovalent interaction between heme and haloalkenes is confirmed from the topological analysis. The energy gap values decrease on adsorption of haloalkenes along with a decrease in reactivity of the complexes. Graphical abstract