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

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

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

scholarly journals Substituent Effects on the σ···π Interactions Between Au6 Cluster and Substituted Benzene

2021 ◽  
Author(s):  
Qiang Zhao
Keyword(s):  
Quantum Chemical ◽  
Decomposition Analysis ◽  
Substituent Effects ◽  
Interaction Region ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Chemical Methods ◽  
Π Interactions ◽  
Quantum Chemical Methods ◽  
Indicator Analysis

Abstract The σ···π interactions in the Au6···PhX (X=H, CH3, OH, OCH3, NH2, F, Cl, Br, CN, NO2) complexes are studied using quantum chemical methods. The present study focuses on the different effects of electron-donating and -withdrawing substituent. The structure and binding strength of the complexes are examined. The interactions between Au6 cluster and various substituted benzene become strengthened relative to the Au6···benzene complex. The interaction region indicator analysis was performed, and the interaction region and interaction between the substituent and Au6 cluster are discussed. It is found that the substituent effects on the σ···π interactions between Au6 cluster and substituted benzene are different from π···π interactions of benzene dimer. Energy decomposition analysis was carried out to study the nature of σ···π interactions, and the substituent effects are mainly reflected on the electrostatic interaction and dispersion.

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