6533b829fe1ef96bd1289706
RESEARCH PRODUCT
Theoretical Study of the Elimination Kinetics of Carboxylic Acid Derivatives in the Gas Phase. Decomposition of 2-Chloropropionic Acid
Juan AndrésLuis R. DomingoVicent S. SafontVicente Molinersubject
chemistry.chemical_classificationchemistry.chemical_compoundchemistryComputational chemistryCarboxylic acidPotential energy surfaceAb initioElectronic structureComplete active spacePhysical and Theoretical ChemistryHydrogen chlorideBasis setCarbon monoxidedescription
The reaction mechanism for the decomposition of 2-chloropropionic acid in the gas phase to form hydrogen chloride, carbon monoxide, and acetaldehyde has been theoretically characterized. Analytical gradients have been used by means of AM1 and PM3 semiempirical procedures and ab initio methods at HF and DFT (BLYP) levels with the 6-31G** basis set. The correlation effects were also included by using the perturbational approach at the MP2 level with the 6-31G** and 6-31++G** basis sets and the variational approach at the CISD/6-31G** level and by means of MCSCF wave functions with a (6,6) complete active space and the 6-31G** basis set. The global potential energy surface has been studied, and the stationary points were localized and characterized. The geometries, electronic structure, and transition vector associated with the transition structures have been analyzed and the dependence of these properties upon theoretical methods is discussed. The present study points out, in agreement with the experimental...
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-03-01 | The Journal of Physical Chemistry A |