Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and water solvent. The adsorption of the CO over C8H17N affected the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, and global hardness. Furthermore, chemical shift tensors and the natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO acted as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and water solvent. On the other hand, the charge transfer occurred between the bonding, antibonding or nonbonding orbitals in two molecules, C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by timedependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and water solvent. Therefore, C8H17N could be used as strong absorbers for air purification and reduce environmental pollution.