6533b857fe1ef96bd12b4dcd
RESEARCH PRODUCT
Theoretical study of the formation reaction of the methyl vinyl ketone: A conformational approach
Ignacio Nebot-gilVíctor M. Ramírez-ramírezsubject
RadicalCondensed Matter PhysicsQuantum chemistryAtomic and Molecular Physics and Opticschemistry.chemical_compoundchemistryComputational chemistryAb initio quantum chemistry methodsMethyl vinyl ketonePotential energy surfaceAlkoxy groupPhysical and Theoretical ChemistryQuantumIsoprenedescription
The formation reaction of both isomers of the methyl vinyl ketone (MVK) from the corresponding alkoxy radicals was investigated by means of theoretical methods based on quantum chemistry. Perturbative unrestricted Moller–Plesset (UMP2) and density functional methods B3LYP and BH and HLYP were used to obtain the stationary points on the potential energy surface. In addition to this, the interconversion reaction between both isomers of the MVK was studied, characterizing the corresponding transition state. A conformational study was done, and the energy and geometry of the stationary points located were analyzed by means of ab initio calculations. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2005-01-01 | International Journal of Quantum Chemistry |