Journal ArticleDOI
Description of conjugation and hyperconjugation in terms of electron distributions
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In this article, the authors define an indice de liaison and an ellipticite de liaison for les liaisons C-C a partir de la distribution de charge p and de ses courbures principales du point critique de liaison, l'ellipticite caracterisant le caractere π d'une liaison and la direction de son axe principal.Abstract:
Definition d'un indice de liaison et d'une ellipticite de liaison pour les liaisons C-C a partir de la distribution de charge p et de ses courbures principales du point critique de liaison, l'ellipticite caracterisant le caractere π d'une liaison et la direction de son axe principal. Application a des hydrocarbures cycliques et acycliques, satures ou non, et a quelques anions et cations organiquesread more
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Journal ArticleDOI
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.
TL;DR: An enlighting contribution of modern VB theory on the benzene structure has been brought by Shaik et al., who have shown that the hexagonal symmetry of benzene is due to the σ-system because the π component is distortive along a Kekulean distortion.
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Chemical applications of X-ray charge-density analysis.
TL;DR: 4. Topological Analyses of Experimental Densities and Applications to Molecular Crystals 1599 1.
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Conceptual and Computational DFT in the Study of Aromaticity
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On the Question of Stability, Conjugation, and “Aromaticity” in Imidazol-2-ylidenes and Their Silicon Analogs†
TL;DR: In this paper, the role of π-electron deformation in low-energy ionization processes was theoretically analyzed using thermodynamic, structural, and magnetic criteria, and the properties of the charge distributions.