Abstract
Catalytic routes for the hydration and ammonolysis reactions of glycolaldehyde (OHCH2CHO), a bifunctional carbonyl compound in the atmosphere, is investigated employing density functional methods. Energetics of reactions catalysed by water (monomer and dimer), ammonia, and ammonia-water complex have been explored. A substantial lowering of activation energies has been noticed in all these assisted pathways compared to the unassisted mechanism. Transition state theory estimates reveal larger effective rate constants for the water-assisted pathways (for both hydration and ammonolysis) than other catalytic agents.The structural and thermodynamic properties of the molecular clusters have been investigated in the gas phase. Thermodynamic data reveals the exothermic formation of clusters. Important role of hydrogen bonding network towards stabilising the molecular clusters was noticed. This study may shed light on the underlying molecular insights on new particle formation from degradation products of glycol aldehyde under atmospheric conditions.
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