6533b821fe1ef96bd127b78d

RESEARCH PRODUCT

The ring-current model of the paratropic pentalene molecule

I. García CuestaPaolo LazzerettiAndrea LigabueA. Sánchez De Merás

subject

PentaleneProtoning-current model of the pentalene moleculePhysics::Instrumentation and DetectorsAb initioGeneral Physics and AstronomyElectronchemistry.chemical_compoundParamagnetismchemistryElectromagnetic shieldingPhysical and Theoretical ChemistryAtomic physicsCurrent densityRing current

description

The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow of the π electrons causes an increase of the out-plane component of proton shielding tensors, that is overall shielding. Distant portions of the π flow also shield carbon nuclei.

yearjournalcountryeditionlanguage
2005-01-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2004.11.058