<p>A computational study investigating the interaction between norepinephrine (NE) and various atmospheric gases (O₂, PF₃, H₂S, CO₂, C₂H₄, and H₂O) was conducted using M06-2X density functional theory with the 6–311 +  + G(d,p) basis set. The research highlighted a significant interaction with water, evidenced by a substantial stabilization energy of -8.93 kcal/mol for the NE-H₂O(B) compound. Although oxygen exhibited the highest stabilization energy among the gases at -8.29 kcal/mol, natural bond orbital (NBO) analysis underscored the critical roles of interactions between NE and oxygen, as well as within the NE-H₂O complex, in shaping overall interaction energies. Furthermore, Atoms in Molecules (AIM) calculations confirmed the presence of hydrogen-bonding interactions within the complexes examined. UV–Vis spectral analysis identified the NE-H₂O complex, in both gas and aqueous phases, across two distinct structures, as possessing the longest absorption wavelength, ranging from 185 to 188 nm. Electron localization function (ELF) electron density maps corroborated the interactions between the NE-H₂O and NE-O₂ compounds. These findings offer crucial insights into the non-covalent interactions between norepinephrine and prevalent atmospheric gases, thereby emphasizing the potential influence of environmental elements on the behavior and function of neurotransmitters.</p> Graphical abstract