Generation of 3-aminopropanamide and its cluster formation with nucleation precursors- a theoretical exploration.

Aminoamides are formed in the atmospheric environments by the auto-oxidation of the parent diamines. In this work, the oxidation chemistry of diamine (1,3-Diaminopropane, Dap) to the amino amide (3- aminopropanamide, 3-APA) and its new particle formation potential with small atmospheric molecules such as NH (A), HO (W) and HSO (SA) are theoretically investigated using the M062X/6-311++G** theory. The bimolecular rate coefficient of the ·OH initiated H-atom abstraction is computed to be 1.