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

Thomas Heine, Rafael Islas, Gabriel Merino

Research output: Contribution to journalArticlepeer-review

87 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)302-309
Number of pages8
JournalJournal of Computational Chemistry
Volume28
Issue number1
DOIs
Publication statusPublished - 2007 Jan 15

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

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