Abstract :
Born-Oppenheimer molecular dynamics simulations and two-layer ONIOM (QM:MM) in an electronic embedding scheme are employed to study the reaction and the spectroscopic signal of anti-CH3CHOO with nitric acid (HNO3) at the air-water interface.The results reveal that on the water surface, the HNO3-mediated hydration of anti-CH3CHOO is the most dominant pathway.The ONIOM calculations suggest that the N-O stretching bands around 1600-1200 cm-1 and NO2 bending band around 750 cm-1 in nitrooxyethyl hydroperoxide could be used as spectroscopic markers for distinguishing it from hydrooxyethyl hydroperoxide on the water surface.