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RESEARCH PRODUCT
An ab initio CI study on the rotational barrier of the allyl anion
Francisco TomásRemedios González-luqueIgnacio Nebot-gilManuela Merchánsubject
ChemistryAb initioConfiguration interactionRotational barrierIonPseudopotentialsymbols.namesakeCrystallographyComputational chemistryPhysics::Atomic and Molecular ClusterssymbolsChiropracticsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryHamiltonian (quantum mechanics)Basis setCarbaniondescription
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 |
|---|---|---|---|---|
| 1986-03-01 | Theoretica Chimica Acta |