Theoretical investigations for the photodissociation of propanal (CH3CH2CHO) at 248 nm are carried out. The isomerization and dissociation channels on the adiabatic ground state potential surface are predicted. The optimized geometries and harmonic frequencies are obtained for reactant, intermediates, transition states and dissociation products with B3LYP/cc-pVTZ calculations. The energies are refined further by CCSD(T)/cc-pVTZ with B3LYP/cc-pVTZ zero-point energy corrections. The dissociations to CO, H2, HCO, H2CO and CH3 are explored. The RRKM rate constants of each pathway are computed. In particular for CO (or C2H6) production, the roaming mechanism and its yield are examed.

Photodissociation of propanal at 248 nm

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.