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The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization.
The aromatic fluctuation index (FLU) that describes the fluctuation of electronic charge between adjacent atoms in a given ring is introduced as a new aromaticity measure that can be applied to study the aromaticity of rings with any number of members and it can be used to analyze both the local and global aromatic character of rings and molecules. Expand
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.
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. Expand
The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons.
This work introduces a new local aromaticity measure, defined as the mean of Bader's electron delocalization index (DI) of para-related carbon atoms in six-membered rings, and finds that this DI and the harmonic oscillator model of aromaticity (HOMA) index are strongly correlated for a series of six- Membered rings in eleven planar polycyclic aromatic hydrocarbons. Expand
Forty years of Clar's aromatic π-sextet rule
- M. Solà
- Chemistry, Medicine
- Front. Chem.
- 9 September 2013
In this review, some particular examples are selected to highlight the achievement of Clar's aromatic π-sextet rule in many situations and it is discussed two recent successful cases of its application. Expand
Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist.
The results confirm the classical view of steric repulsion between ortho-Hydrogen atoms in biphenyl and they falsify the hypothesis of hydrogen-hydrogen bonding. Expand
On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
Delocalization indices, as defined in the atoms in molecules theory, have been calculated between hydrogen-bonded atoms in 20 molecular complexes that are formed between several H-donor and acceptor… Expand
Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to para-delocalization indexes (PDI).
- M. Güell, E. Matito, J. Luis, Jordi Poater, M. Solà
- Chemistry, Medicine
- The journal of physical chemistry. A
- 12 October 2006
This paper shows that the para-delocalization index (PDI) that measures the electronic delocalization between para-related carbon atoms in six-membered rings can be partitioned into individual molecular orbital contributions. Expand
Nucleophilic aryl fluorination and aryl halide exchange mediated by a Cu(I)/Cu(III) catalytic cycle.
- Alicia Casitas, Mercè Canta, M. Solà, M. Costas, X. Ribas
- Medicine, Chemistry
- Journal of the American Chemical Society
- 14 November 2011
Copper-catalyzed halide exchange reactions under very mild reaction conditions are described for the first time using a family of model aryl halide substrates and quantitative fluorination of aryL-X substrates is achieved catalytically at room temperature, using common F(-) sources. Expand
A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power.
In this response to the preceding paper by Bader, we show that the core arguments and statements presented in the latter are flawed. We argue that it is insufficient for a model of the chemical bond… Expand