Kinetics Database Resources
Simple Reaction Search
Search Reaction Database
Search Bibliographic Database
Set Unit Preferences
Rate Our Products and Services
NIST Standard Reference Data Program
NIST Chemistry Web Book
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
NIST home page
MML home page
Chemical Sciences Division
Ndip, E.MN.; Shukla, M.K.; Leszczynski, J.; Redington, R.L.|
Theoretical study of the ground-state gas-phase unimolecular decomposition channels of propynoic acid
Inter. J. Quant. Chem.
779 - 787
HC≡CCOOH → H2C=C=O + CO
no rate data available
Computations of equilibrium and TS structures relevant to the two competing unimolecular decomposition channels (decarboxylation and decarbonylation) were performed with second-order MollerPlesset (MP2) and B3LYP levels using the 6-31G(d,p), 6-311++G (d, p) and aug-cc-pVDZ basis sets. The geometries were fully optimized and characterized as minima or first-order saddle points by harmonic vibrational analysis at the MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels.
View full bibliographic record.