Electron Delocalization and Aromaticity in Linear Polyacenes:  Atoms in Molecules Multicenter Delocalization Index

2006 ◽  
Vol 110 (24) ◽  
pp. 7642-7648 ◽  
Author(s):  
Patrick Bultinck ◽  
Michel Rafat ◽  
Robert Ponec ◽  
Bart Van Gheluwe ◽  
Ramon Carbó-Dorca ◽  
...  
Keyword(s):  
Atoms In Molecules ◽  
Electron Delocalization ◽  
Delocalization Index

Electron delocalization index based on bond order orbitals

2014 ◽  
Vol 593 ◽  
pp. 154-159 ◽  
Author(s):  
Dariusz W. Szczepanik ◽  
Emil Żak ◽  
Karol Dyduch ◽  
Janusz Mrozek
Keyword(s):  
Bond Order ◽  
Electron Delocalization ◽  
Delocalization Index

scholarly journals Are Metallacyclopentadienes Always Non-Aromatic?

Chemistry ◽  
2021 ◽  
Vol 3 (4) ◽  
pp. 1302-1313
Author(s):  
Ricardo Casiano-González ◽  
José Enrique Barquera-Lozada
Keyword(s):  
Energy Density ◽  
Current Density ◽  
Stabilization Energy ◽  
Electron Delocalization ◽  
Great Stability ◽  
Magnetic Current ◽  
Theoretical Account ◽  
Delocalization Index ◽  
Density Delocalization

Even though metallacyclopentadienes (MCPs) are among the most common metallacycles, their electron delocalization (aromaticity) has received far less attention than other metallacycles, such as metallabenzenes. We systematically studied the aromaticity of MCPs with energetic (isomerization stabilization energy), density (delocalization index) and magnetic (current density) aromaticity indices. The indices agree that metallacyclopentadienes are, in general, weakly aromatic at most. The 18e− complexes showed the expected weak aromaticity, and only the d8 molecules are somewhat anti-aromatic. However, the theoretical account of the aromaticity of the 16e− MCPs is more convoluted. We find that the aromatic criteria for a 16e−d4 ruthenacyclopentadiene disagree. The lack of agreement shows that significant electron delocalization is not always related to great stability or to strong diatropic currents.

Experimental electron density distribution in actinide compounds - an experimental atoms in molecules (AIM) approach

2019 ◽  
Author(s):  
A. Alan Pinkerton ◽  
Vladimir V. Zhurov ◽  
Christopher G. Gianopoulos
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Atoms In Molecules ◽  
Experimental Electron Density

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

Role of Graphite Felt Electrode and Electron Delocalization of Cinnamate Ester in Electrochemical Hydrogenation Reaction

2021 ◽  
Author(s):  
Lingfeng He ◽  
Xinzhu Wang ◽  
Shuohao Li ◽  
Yan Zhu ◽  
Xu Cheng ◽  
...  
Keyword(s):  
Hydrogenation Reaction ◽  
Electron Delocalization ◽  
Electrochemical Hydrogenation ◽  
Graphite Felt
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