Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
Sabir Ali Siddique, Hasnain Sajid, Mazhar Amjad Gilani, Ejaz Ahmed, Muhammad Arshad, Tariq Mahmood
Topics & Concepts
ChemistryNatural bond orbitalMoleculeAdsorptionSulfurDipoleMolecular orbitalAtomic orbitalComputational chemistryHOMO/LUMOBinding energyPhysical chemistryOrganic chemistryAtomic physicsElectronQuantum mechanicsPhysicsGas Sensing Nanomaterials and SensorsAdvanced Chemical Sensor TechnologiesLuminescence and Fluorescent Materials