Kinetics Database Resources
Title: Dynamics of CO Elimination from Reactions of Yttrium Atoms with Formaldehyde, Acetaldehyde, and Acetone
Journal: J. Chem. Phys.
Page(s): 9258 - 9265
Reference type: Journal article
Oxirane-d4 + Y → CO + YD(CD3)
Measured product channels and energies for Y plus R1R2C=O where R1, R2 was H and/or CH3 ?reactants CH2O, CH3CHO, CH3CHO-d4, and CH3C(O)CH3. Three possible reaction channels such as CH2O + Y goes to YH2 + CO or YCO + H2 or YCHO + H. Predominant channel is CO elimination with >95% for CH2O and CH3C(O)CH3 and >50% for CH3HO. Compared experimental potential energy product distribution with CCSD(T) ab initio calculations of potential energy surface calculated by Bayse JPCA 106, 4226 (2002). Found low lying intermediates and intermediate barriers (barrierless insertion and chemically activated rearrangements). Exothermic by about 25 kcal/mol with intermediates about 40-60 kcal/mol downhill and local barriers of about 10-30 kJ/mol below reactants.
View full bibliographic record.