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RESEARCH PRODUCT
ChemInform Abstract: An ab initio CI Study on the Rotational Barrier of the Allyl Anion.
Remedios González-luqueFrancisco TomásManuela MerchánIgnacio Nebot-gilsubject
PseudopotentialCrystallographysymbols.namesakeChemistryPhysics::Atomic and Molecular ClustersAb initiosymbolsGeneral MedicinePhysics::Chemical PhysicsHamiltonian (quantum mechanics)Rotational barrierBasis setIondescription
All-electron and pseudopotential non-empirical calculations have been performed on C 2v and C s (syn, anti) allyl anion conformations. Using a double-zeta valence-shell basis set within the Epstein-Nesbet definition of the unperturbed Hamiltonian, a value about 19 kcal/mol is found for the barrier to rotation of the allyl anion. This value is the theoretical value obtained with greater accuracy, and the lowest one for the rotational barrier.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1986-07-22 | Chemischer Informationsdienst |