Literature DB >> 16218571

Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.

Jordi Poater1, Miquel Duran, Miquel Solà, Bernard Silvi.   

Abstract

Year:  2005        PMID： 16218571     DOI： 10.1021/cr030085x

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  33 in total

1.  A new approach for aromaticity criterion based on electrostatic field gradient.

Authors:  Ali Heydar Pakiari; Narges Bagheri
Journal:  J Mol Model       Date:  2010-12-14       Impact factor: 1.810

2.  A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives.

Authors:  Kalbinur Najmidin; Ablikim Kerim; Paruza Abdirishit; Horigul Kalam; Tursungul Tawar
Journal:  J Mol Model       Date:  2013-05-29       Impact factor: 1.810

3.  First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis.

Authors:  Surajit Guin; Sourav Ranjan Ghosh; Atish Dipankar Jana
Journal:  J Mol Model       Date:  2018-11-24       Impact factor: 1.810

4.  The influence of correlation on (de)localization indices from a valence bond perspective.

Authors:  Guillaume Acke; Patrick Bultinck
Journal:  J Mol Model       Date:  2018-09-06       Impact factor: 1.810

5.  Geometric consequences of electron delocalization for adenine tautomers in aqueous solution.

Authors:  Ewa D Raczyńska; Mariusz Makowski
Journal:  J Mol Model       Date:  2014-05-15       Impact factor: 1.810

6.  First-Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives.

Authors:  Thomas C Allison; Donald R Burgess
Journal:  J Phys Chem A       Date:  2015-11-09       Impact factor: 2.781

7.  On understanding the chemical origin of band gaps.

Authors:  J Contreras-García; Carlos Cardenas
Journal:  J Mol Model       Date:  2017-08-25       Impact factor: 1.810

8.  Shielding cone behavior in the spherical aromatic He@C606-: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706.

Authors:  Johanna Camacho Gonzalez; Alvaro Muñoz-Castro
Journal:  J Mol Model       Date:  2019-10-25       Impact factor: 1.810

9.  Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational study.

Authors:  Anderson José Lopes Catão; Alejandro López-Castillo
Journal:  J Mol Model       Date:  2017-03-15       Impact factor: 1.810

10.  Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes.

Authors:  Diógenes Mendes Araújo; Tamires Ferreira da Costa; Caio Lima Firme
Journal:  J Mol Model       Date:  2015-09-02       Impact factor: 1.810
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