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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
Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins
- Jos J. A. G. Kamps, Jiaxin Huang, +9 authors J. Mecinović
- Medicine, Biology
- Nature communications
- 18 November 2015
Comparison of thermodynamic, structural and computational studies provides experimental and theoretical evidence that reader proteins predominantly recognize trimethyllysine via a combination of favourable cation–π interactions and the release of the high-energy water molecules that occupy the aromatic cage of reader proteins on the association with the trimethllysine side chain. 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
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
The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory
Abstract. Localization, λ(A), and delocalization indices, δ(A,B), as defined in the atoms in molecules theory, are a convenient tool for the analysis of molecular electronic structure from an… Expand
Relation between the substituent effect and aromaticity.
- T. M. Krygowski, K. Ejsmont, B. T. Stępień, M. Cyrański, Jordi Poater, M. Solà
- Chemistry, Medicine
- The Journal of organic chemistry
- 10 September 2004
The changes of pi-electron delocalization of the benzene fragment were estimated by use of aromatic stabilization energies (ASE) based on different homodesmotic reaction schemes, geometry-based HOMA model, magnetism-based NICS, NICS(1)zz, and an electronic delocalized index, PDI, derived from the AIM theory. Expand
Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory
Abstract. This article presents an overview of recent advances in the study of electron pairing through the use of localization and delocalization indices obtained from double integration over atomic… Expand