σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules

Thomas Heine, Rafael Islas, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

86 Citas (Scopus)

Resumen

The authors discuss the role of the σ and π contributions to the induced magnetic field for simple hydrocarbons containing a double or a triple bond, as well as for benzene and cyclobutadiene. While the magnetic field induced by the σ electrons is short-ranged, the π system is responsible for the formation of long-range cones. These cones influence the chemical shift of atoms by additional shielding (for aromatic) or deshielding (for antiaromatic molecules) contributions. While the hydrogen atoms of benzene are found to lie within the deshielded region of the magnetic field induced by the π electrons, they are shielded by the total induced magnetic field. The induced magnetic field of the π electrons support Pople's model on the basis of first-principles calculations.

Idioma originalInglés
Páginas (desde-hasta)302-309
Número de páginas8
PublicaciónJournal of Computational Chemistry
Volumen28
N.º1
DOI
EstadoPublicada - 15 ene 2007

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Matemática computacional

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