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

scholarly journals An accurate single descriptor for ion–π interactions

2020 ◽  
Vol 7 (6) ◽  
pp. 1036-1045 ◽  
Author(s):  
Zhangyun Liu ◽  
Zheng Chen ◽  
Jinyang Xi ◽  
Xin Xu
Keyword(s):  
Electrostatic Interactions ◽  
Quantitative Description ◽  
Physical Nature ◽  
Binding Energies ◽  
Electrostatic Energy ◽  
Π Interactions ◽  
Practical Strategy ◽  
Leading Term ◽  
Level Method ◽  
High Level

Abstract Non-covalent interactions between ions and π systems play an important role in molecular recognition, catalysis and biology. To guide the screen and design for artificial hosts, catalysts and drug delivery, understanding the physical nature of ion–π complexes via descriptors is indispensable. However, even with multiple descriptors that contain the leading term of electrostatic and polarized interactions, the quantitative description for the binding energies (BEs) of ion–π complexes is still lacking because of the intrinsic shortcomings of the commonly used descriptors. Here, we have shown that the impartment of orbital details into the electrostatic energy (coined as OEE) makes an excellent single descriptor for BEs of not only spherical, but also multiply-shaped, ion–π systems, highlighting the importance of an accurate description of the electrostatic interactions. Our results have further demonstrated that OEEs from a low-level method could be calibrated to BEs from a high-level method, offering a powerful practical strategy for an accurate prediction of a set of ion–π interactions.

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

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

NMR characterization of substituent effects in cation–π interactions

2012 ◽  
Vol 523 ◽  
pp. 11-14 ◽  
Author(s):  
Fareed Bhasha Sayyed ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Substituent Effects ◽  
Π Interactions ◽  
Nmr Characterization

Substituent Effects in π−π Interactions:  Sandwich and T-Shaped Configurations

2004 ◽  
Vol 126 (24) ◽  
pp. 7690-7697 ◽  
Author(s):  
Mutasem Omar Sinnokrot ◽  
C. David Sherrill
Keyword(s):  
Substituent Effects ◽  
Π Interactions

A Simple Chiral Recognition System to Investigate Substituent Effects on π–π Interactions

2012 ◽  
Vol 14 (13) ◽  
pp. 3442-3445 ◽  
Author(s):  
Seth E. Snyder ◽  
Bin-Syuan Huang ◽  
Yu-Tzu Chen ◽  
Huei-Shian Lin ◽  
James R. Carey
Keyword(s):  
Chiral Recognition ◽  
Substituent Effects ◽  
Recognition System ◽  
Π Interactions
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