:
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 solvent water. The
adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between
LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and 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 play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other
hand, the charge transfer is 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 time dependent 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 solvent water. Therefore, C8H17N can
be used as strong absorbers for air purification and reduce environmental pollution.