Le calcul des observables du second ordre

Hoarau, J.

doi:10.1051/jcp/1981780325

Cited by 8 publications

(8 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[4][5][6][7]10 As stressed by many authors relying on the ringcurrent model (RCM), these currents bias only the out-of-plane component of magnetic response tensors, e.g., magnetic susceptibility [11][12][13][14][15] and nuclear magnetic shielding of hydrogen atoms, [16][17][18][19] causing magnetic exaltation [20][21][22] and low-field chemical shift of aromatic protons. 23 Therefore, strong anisotropy of magnetic properties constitutes the signature of aromatics.…”

Section: Introductionmentioning

confidence: 99%

Diatropicity of tetraazanaphthalenes

2006

View full text Add to dashboard Cite

Abstract:Tetraazanaphthalenes are diatropic molecules, whose magnetic response to a magnetic field perpendicular to the molecular plane closely resembles that of naphthalene. The out-of-plane component of the magnetic susceptibility tensor and its strong anisotropy can be used as quantifiers of magnetic aromaticity. Maps showing streamlines and modulus of the current density field provide clear evidence for diatropicity of these systems. They also explain the strong anisotropy of carbon and nitrogen magnetic shielding, which is determined by the big out-of-plane component of the nuclear shielding tensor. The electronic ring currents observed in the map deshield the nuclei of ring hydrogens by enforcing the local magnetic field and diminishing the out-of-plane component of proton shielding.

show abstract

Section: Introductionmentioning

confidence: 99%

Diatropicity of tetraazanaphthalenes

2006

View full text Add to dashboard Cite

show abstract

“…1 A wide series of experimental results proves the reliability of Pascal's hypothesis for a given set of structurally and chemically related homologous molecules. 2,3 Attempts have also been made to define a resolution of electric dipole polarizabity into atomic terms. Denbigh 4 and Vogel 5 succeeded in determining some sets of transferable contributions.…”

Section: Introductionmentioning

confidence: 99%

Resolution of alkane molecular polarizabilities into atomic terms

Ferraro

Caputo

Lazzeretti

1998

The Journal of Chemical Physics

View full text Add to dashboard Cite

Size-dependency of polarizabilities of fractal-and nonfractal-structured oligomers modeled after dendron parts in Cayley-tree-type dendrimers J. Chem. Phys. 115, 1052 (2001) Two additive schemes for resolving average molecular electric dipole polarizabilities into atomic contributions, based on the acceleration gauge for the electric dipole, are outlined. Extended calculations have been carried out for a few terms of the alkane series to test the reliability of the partition method. Gross atomic isotropic contributions evaluated for carbon, ␣ Av C Ϸ5.7 a.u., and hydrogen, ␣ Av H Ϸ2.7 a.u., are actually transferable from molecule to molecule, and can be used to predict fairly accurate average polarizabilities of higher homologous molecules in the alkane series.

show abstract

“…The values of the atomic susceptibilities used in the calculations of ~ )(,atomic are Xc=-92"98, XH=--25"13, Xo= --66-60, )(,;=--113"1, Xc1=--232-5, XBr=--349"3 and XI=-530"3 x 10 -12 m a tool -1. These values were given by Hoarau [16] and were used recently by Mason [18] and by Craig [21] for similar work. Xr is taken as -79.16 x 10 -12 m a mol -a [34].…”

Section: The Ellective Andlocalization Term Ak' O I the Moleculementioning

confidence: 99%

“…According to Gomes [15] the description of the magnetic effects cannot be complete in terms of local susceptibilities alone. Hoarau [16] suggested that the ring current probably accounts for not more than half of the observed anisotropy of benzene. He discussed the anisotropy of benzene and other aromatic hydrocarbons according to the scheme AK=AKLon(,on + AK,~+n y, AK,.…”

Section: Introductionmentioning

confidence: 99%

On the magnetic behaviour of some hydrogen bonded molecules in crystals

Abdel‐Kader

1983

Molecular Physics

View full text Add to dashboard Cite

The effect of the hydrogen bonding on the magnetic anisotropy of o-halogenobenzoic acids and some derivatives of phenol, namely 2-aminophenol, 2,3-dimethylphenol and 2-methyl-3-bromophenol, is studied. These molecules are of known crystal structures. The crystal susceptibilities (Xl, X2 and Xa) of each compound were measured. From these measurements and the molecular orientation, the principal molecular susceptibilities (K1, /(2 and K3) have been calculated. The observed magnetic data are interpreted in the light of the structures of these molecules and their hydrogen bonding systems.

show abstract

Le calcul des observables du second ordre

Cited by 8 publications

References 0 publications

Diatropicity of tetraazanaphthalenes

Diatropicity of tetraazanaphthalenes

Resolution of alkane molecular polarizabilities into atomic terms

On the magnetic behaviour of some hydrogen bonded molecules in crystals

Contact Info

Product

Resources

About