scholarly journals Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Centers of Substituted Benzenes Are Due Primarily to Through-Space Effects of the Substituents

2009 ◽  
Vol 131 (9) ◽  
pp. 3126-3127 ◽  
Author(s):  
Steven E. Wheeler ◽  
K. N. Houk
Keyword(s):  
Substituent Effects ◽  
Electrostatic Potentials ◽  
Substituted Benzenes ◽  
Π Interactions ◽  
Space Effects

A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cation⋯π interactions in extended aromatic systems

2016 ◽  
Vol 18 (20) ◽  
pp. 13750-13753 ◽  
Author(s):  
Enrique M. Cabaleiro-Lago ◽  
Jesús Rodríguez-Otero
Keyword(s):  
Substituent Effects ◽  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials ◽  
Space Model ◽  
Effect Of Substituents ◽  
Π Interactions ◽  
Aromatic Systems ◽  
Space Description

The effect of substituents in extended aromatic systems spreads to the whole molecule. Predictions based on the currently accepted through-space model give significant deviations on the strength of cation⋯π interactions.

Anion–π interactions and positive electrostatic potentials of N-heterocycles arise from the positions of the nuclei, not changes in the π-electron distribution

2014 ◽  
Vol 50 (76) ◽  
pp. 11118-11121 ◽  
Author(s):  
Steven E. Wheeler ◽  
Jacob W. G. Bloom
Keyword(s):  
Electron Density ◽  
Electron Distribution ◽  
Electrostatic Potentials ◽  
Anion Binding ◽  
Π Interactions

The positive ESPs that underlie anion-binding by N-heterocycles do not stem from a depletion of π-electron density, as widely assumed.

Quantification of CH⋅⋅⋅π Interactions: Implications on How Substituent Effects Influence Aromatic Interactions

2010 ◽  
Vol 16 (41) ◽  
pp. 12357-12362 ◽  
Author(s):  
Benjamin W. Gung ◽  
Bright U. Emenike ◽  
Michael Lewis ◽  
Kristin Kirschbaum
Keyword(s):  
Substituent Effects ◽  
Π Interactions ◽  
Aromatic Interactions

Physical Nature of Substituent Effects in XH/π Interactions

2012 ◽  
Vol 8 (9) ◽  
pp. 3167-3174 ◽  
Author(s):  
Jacob W. G. Bloom ◽  
Rajesh K. Raju ◽  
Steven E. Wheeler
Keyword(s):  
Substituent Effects ◽  
Physical Nature ◽  
Π Interactions

Tunable Fictitious Substituent Effects on the π–π Interactions of Substituted Sandwich Benzene Dimers

2014 ◽  
Vol 118 (18) ◽  
pp. 3344-3350 ◽  
Author(s):  
Amee M. Garcia ◽  
John J. Determan ◽  
Benjamin G. Janesko
Keyword(s):  
Substituent Effects ◽  
Π Interactions

Substituent effects on C-13 chemical shifts of substituted benzenes. Periodical dependency of substituent electronegativity effects upon ring-carbon chemical shifts

1976 ◽  
Vol 17 (41) ◽  
pp. 3711-3714 ◽  
Author(s):  
Naoki Inamoto ◽  
Shozo Masuda ◽  
Katsumi Tokumaru ◽  
Kazuo Tori ◽  
Masayuki Yoshida ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Substituent Effects ◽  
Substituted Benzenes ◽  
Ring Carbon
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