IInvestigation of Non-Covalent Interactions and Optical Properties in a Manganese (II) Complex with Pyridine-N-oxide-2-carboxylic Acid
In this study, the adsorption of phosgene pollutant gas onto the inner and outer surfaces of sumanene and functionalized sumanene is investigated using DFT and TD-DFT calculations. The adsorption properties of sumanene and its derivative toward entitled pollutant gas are discussed through analysis of the adsorption energy, electronic and optical properties. Based on obtained results, it can be seen that the physisorption occurred. Furthermore, when the Br atom is substituted with C and H atoms in sumanene, the new structure can better adsorb pollutant gas. The obtained results show that the adsorption of phosgene onto the substituted sumanene significantly affects the HOMO-LUMO energy gap and maximum wavelength. Therefore, it can be concluded that the substituted sumanene can be useful in the practical application of monitoring phosgene gas pollutants.
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