Evaluating the cyclic π-electron delocalization energy through a double cut of conjugated rings

2007 ◽  
Vol 31 (11) ◽  
pp. 1918 ◽  
Author(s):  
Jean-Paul Malrieu ◽  
Christine Lepetit ◽  
Mickaël Gicquel ◽  
Jean-Louis Heully ◽  
Patrick W. Fowler ◽  
...  
Keyword(s):  
Electron Delocalization ◽  
Delocalization Energy

The conformation of some biaryl radicals

1970 ◽  
Vol 48 (14) ◽  
pp. 2158-2164 ◽  
Author(s):  
W. G. Laidlaw ◽  
R. B. Flewwelling
Keyword(s):  
Electron Delocalization ◽  
Delocalization Energy

The conformations of the radicals of biphenyl, diphenylmethyl, and some of their methyl substituted derivatives were investigated by calculating the π-electron delocalization energy and the non-bonded repulsions between the rings. The barriers to rotation are also reported.

Carbo-[3]oxocarbon and its isomers: evaluation of the stability and of the electron delocalization

2008 ◽  
Vol 10 (24) ◽  
pp. 3578 ◽  
Author(s):  
Mickaël Gicquel ◽  
Jean-Louis Heully ◽  
Christine Lepetit ◽  
Remi Chauvin
Keyword(s):  
Electron Delocalization ◽  
The Stability

scholarly journals Understanding Topological Insulators in Real Space

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2965
Author(s):  
Angel Martín Pendás ◽  
Francisco Muñoz ◽  
Carlos Cardenas ◽  
Julia Contreras-García
Keyword(s):  
Quantum Theory ◽  
Chiral Symmetry ◽  
Topological Insulator ◽  
Real Space ◽  
Electron Delocalization ◽  
Electron Localization ◽  
Visualization Tool ◽  
Atom Pairs ◽  
Chemical Concepts ◽  
Bulk Behavior

A real space understanding of the Su–Schrieffer–Heeger model of polyacetylene is introduced thanks to delocalization indices defined within the quantum theory of atoms in molecules. This approach enables to go beyond the analysis of electron localization usually enabled by topological insulator indices—such as IPR—enabling to differentiate between trivial and topological insulator phases. The approach is based on analyzing the electron delocalization between second neighbors, thus highlighting the relevance of the sublattices induced by chiral symmetry. Moreover, the second neighbor delocalization index, δi,i+2, also enables to identify the presence of chirality and when it is broken by doping or by eliminating atom pairs (as in the case of odd number of atoms chains). Hints to identify bulk behavior thanks to δ1,3 are also provided. Overall, we present a very simple, orbital invariant visualization tool that should help the analysis of chirality (independently of the crystallinity of the system) as well as spreading the concepts of topological behavior thanks to its relationship with well-known chemical concepts.

Tuning the tautomeric behavior of tris(salicylaldimines)

2017 ◽  
Vol 15 (39) ◽  
pp. 8418-8424 ◽  
Author(s):  
S. Hessam M. Mehr ◽  
Hiroya Oshima ◽  
Veronica Carta ◽  
Brian O. Patrick ◽  
Nicholas G. White ◽  
...  
Keyword(s):  
Electron Delocalization

The tautomeric state of the versatile tris(salicylaldimine) (TSAN) motif is shown to be tunable through the electron delocalization properties of its peripheral groups.

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