6533b862fe1ef96bd12c63fd
RESEARCH PRODUCT
Quantum chemistry calculations on the effect of electron confinement upon the frontier molecular orbitals of ethylene and benzene in sodalite. Implications on reactivity
Pedro M. ViruelaGerman SastreAvelino Cormasubject
EthyleneChemistryGeneral Physics and AstronomyMicroporous materialPhotochemistryQuantum chemistrychemistry.chemical_compoundChemical physicsSodaliteMoleculeMolecular orbitalReactivity (chemistry)Physical and Theoretical ChemistryBenzenedescription
Abstract Quantum chemistry calculations using HF / STO-3G, CEP-41G, and 3-21G basis sets have been carried out in order to study the effect of the electron confinement of ethylene and benzene in the microporous environment existing in a sodalite cage. The electron confinement produces an increase of 1.06 and 1.31 eV at the 3-21G level in the energy of the HOMO of ethylene and benzene, respectively, when placed in the centre of the cavity with respect to the HOMO energy in the gas phase. There is an increase in the energy of the HOMO when the molecules approach the walls of the zeolite.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-01-01 |