DFT study of physisorption effect of CO and CO2 on furanocoumarins for air purification

For the first time in the present work, the adsorption properties of the Furanocoumarins derivatives at the non-bonded interaction with CO and CO2 were investigated by density functional theory (DFT: B3LYP/6-311 + G* and M06-2X/6-311 + G* levels of theory) in the solvent water. The non-bonded interaction of the title compounds with CO and CO2 on the electronic properties such as E-HOMO, E-LUMO, the energy gap between LUMO and HOMO, global hardness was determined. Furthermore, chemical shift tensors, natural charge of the Furanocoumarins derivatives and the related complexes were determined and discussed. We have also investigated the charge distribution for the related complexes by molecular electrostatic potential (MEP) calculations using the B3LYP/6-311 +G* level of theory. The electronic spectra of the Furanocoumarins derivatives and the related complexes were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the Furanocoumarins derivatives before and after the non-bonded interaction with the CO and CO2. Furanocoumarins can be used as strong absorbers for air purification in contaminated territories and cities.