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: Article

80 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 originalEnglish
Páginas (desde-hasta)302-309
Número de páginas8
PublicaciónJournal of Computational Chemistry
Volumen28
N.º1
DOI
EstadoPublished - 15 ene 2007

Huella dactilar

Magnetic Field
Molecules
Electron
Magnetic fields
Electrons
Benzene
Cones
Cone
Atoms
First-principles Calculation
Hydrogen Atom
Chemical shift
Hydrocarbons
Shielding
Hydrogen
Range of data
Model

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Citar esto

@article{d0677ae76ce84a2fa42dd77220cb8cb4,
title = "σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules",
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.",
keywords = "Aromaticity, Induced magnetic field, NICS, Pople model, Ring current",
author = "Thomas Heine and Rafael Islas and Gabriel Merino",
year = "2007",
month = "1",
day = "15",
doi = "10.1002/jcc.20548",
language = "English",
volume = "28",
pages = "302--309",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley and Sons Inc.",
number = "1",

}

σ and π contributions to the induced magnetic field : Indicators for the mobility of electrons in molecules. / Heine, Thomas; Islas, Rafael; Merino, Gabriel.

En: Journal of Computational Chemistry, Vol. 28, N.º 1, 15.01.2007, p. 302-309.

Resultado de la investigación: Article

TY - JOUR

T1 - σ and π contributions to the induced magnetic field

T2 - Indicators for the mobility of electrons in molecules

AU - Heine, Thomas

AU - Islas, Rafael

AU - Merino, Gabriel

PY - 2007/1/15

Y1 - 2007/1/15

N2 - 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.

AB - 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.

KW - Aromaticity

KW - Induced magnetic field

KW - NICS

KW - Pople model

KW - Ring current

UR - http://www.scopus.com/inward/record.url?scp=33846579265&partnerID=8YFLogxK

U2 - 10.1002/jcc.20548

DO - 10.1002/jcc.20548

M3 - Article

C2 - 17109432

AN - SCOPUS:33846579265

VL - 28

SP - 302

EP - 309

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 1

ER -