Unusual electron density topology and intramolecular steric π–π interaction in 1,3,5,7-cyclooctatetraene

2009 ◽  
Vol 481 (1-3) ◽  
pp. 34-38 ◽  
Author(s):  
Marcin Palusiak ◽  
Tadeusz M. Krygowski
Keyword(s):  
Electron Density ◽  
Electron Density Topology ◽  
Density Topology

A Detailed Classification of Three-Centre Two-Electron Bonds

2020 ◽  
Vol 73 (8) ◽  
pp. 767
Author(s):  
Sharon Priya Gnanasekar ◽  
Elangannan Arunan
Keyword(s):  
Electron Density ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Atoms In Molecules ◽  
Electron Density Topology ◽  
Density Topology ◽  
Detailed Classification ◽  
Theoretical Analyses ◽  
The Way

We evaluate the three-centre two-electron (3c-2e) bonds using atoms in molecules (AIM) and natural bond orbital (NBO) theoretical analyses. They have been classified as ‘open (V)’ or ‘closed (Δ)’, depending on how the three centres were bonded. Herein, we show that they could be classified as V, L, Δ, Y, T and I (linear) arrangements depending on the way the three centres are bonded. These different structures are found in B2H6 (V), CH5+ (V), Me-C2H2+ (L), B3+ (Δ), C3H3+ (Δ), H3+ (Y), 2-norbornyl+ (T), SiH5+ (T), and Al2H7− (I). Our results suggest that CH3Li2+ does not contain a 3c-2e bond according to NBO analysis. Therefore, we propose that 3c-2e bonds are classified more accurately as V, L, Δ, Y, T, or I, based on the electron density topology.

Revealing the electrophilicity of N-Ac indoles with FeCl3: a mechanistic study

2017 ◽  
Vol 53 (43) ◽  
pp. 5834-5837 ◽  
Author(s):  
Rodolphe Beaud ◽  
Raj Kumar Nandi ◽  
Alejandro Perez-Luna ◽  
Régis Guillot ◽  
Didier Gori ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electron Density ◽  
Mechanistic Study ◽  
Electron Density Topology ◽  
Density Topology ◽  
Iron Trichloride

The puzzling hydroarylation of N-Ac indoles promoted by iron trichloride involves a doubly activated intermediate: as supported by the electron density topology of a crystal, IR monitoring, and DFT calculations.

Electron density topology of high-pressureBa8Si46from a combined Rietveld and maximum-entropy analysis

2007 ◽  
Vol 76 (17) ◽  
Author(s):  
John S. Tse ◽  
Roxana Flacau ◽  
Serge Desgreniers ◽  
Toshiaki Iitaka ◽  
J. Z. Jiang
Keyword(s):  
Maximum Entropy ◽  
Electron Density ◽  
Entropy Analysis ◽  
Electron Density Topology ◽  
Density Topology

Electron density topology of cubic structure I Xe clathrate hydrate at high pressure

2008 ◽  
Vol 129 (24) ◽  
pp. 244507 ◽  
Author(s):  
Roxana Flacau ◽  
Serge Desgreniers ◽  
John S. Tse
Keyword(s):  
High Pressure ◽  
Electron Density ◽  
Clathrate Hydrate ◽  
Electron Density Topology ◽  
Density Topology ◽  
Cubic Structure

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

2014 ◽  
Vol 16 (21) ◽  
pp. 9876 ◽  
Author(s):  
R. Chaudret ◽  
B. de Courcy ◽  
J. Contreras-García ◽  
E. Gloaguen ◽  
A. Zehnacker-Rentien ◽  
...  
Keyword(s):  
Gas Phase ◽  
Electron Density ◽  
Electron Density Topology ◽  
Density Topology ◽  
Non Covalent Interactions ◽  
Gas Phase Spectroscopy ◽  
Covalent Interactions
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