6533b856fe1ef96bd12b1e6c

RESEARCH PRODUCT

A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies

Luis R. DomingoJosé A. SáezPatricia Pérez

subject

ChemistryBasis-SetsReactivityGeneral Physics and AstronomyScalesOrganic reactionDensity-Functional TheoryComputational chemistryHardnessIonizationElectron affinityElectrophileComputationMoleculeElectron-AffinitiesDensity functional theoryQuantitative characterizationPhysical and Theoretical ChemistryIonization energyHOMO/LUMO

description

[EN] The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ionization at the B3LYP/aug-cc-PVTZ level. The corresponding electrophilicity values are well correlated with those obtained from the HOMO and LUMO energies of the neutral molecules. The good linear correlation found between omega(I,A) and omega(H,L)(LBS), and between omega(H,L)(LBS) and omega(H,L)(SBS) allows to confirm the use of the easily available B3LYP/6-31G(*) HOMO and LUMO energies to obtain reasonable values of the global electrophilicity index of organic molecules. (c) 2007 Elsevier B.V. All rights reserved.

yearjournalcountryeditionlanguage
2007-04-01
10.1016/j.cplett.2007.03.023https://doi.org/10.1016/j.cplett.2007.03.023