MP2 study of cooperative effects between cation–π, anion–π and π–π interactions

2007 ◽  
Vol 31 (4) ◽  
pp. 556-560 ◽  
Author(s):  
Antonio Frontera ◽  
David Quiñonero ◽  
Antoni Costa ◽  
Pablo Ballester ◽  
Pere M. Deyà
Keyword(s):  
Cooperative Effects ◽  
Π Interactions

Cooperative and substitution effects in enhancing the strength of fluorine bonds by anion−π interactions

2015 ◽  
Vol 93 (11) ◽  
pp. 1169-1175 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Fariba Mohammadian-Sabet ◽  
Mohammad Mehdi Baneshi
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Atoms In Molecules ◽  
Substitution Effects ◽  
Cooperative Effects ◽  
Π Interactions ◽  
Binding Distance

In this work, the cooperative effects between anion−π and fluorine bond interactions are studied by ab initio calculations at the MP2/6-311++G** level. Cooperative effects are observed in complexes in which anion−π and fluorine bond interactions coexist. For each complex, the shortening of the binding distance in the fluorine bond is more prominent than that in the anion−π bond. Favorable cooperativity energies are found with values that range between –0.51 and –0.76 kcal/mol. The atoms in molecules and molecular electrostatic potential analyses are carried out for these complexes to understand the nature of anion−π and fluorine bond interactions and the origin of the cooperativity.

A Photoluminescent Au(I)/Ag(I)/PNN coordination complex for Relatively Rapid and Reversible Alcohol Sensing

2021 ◽  
Author(s):  
Yanhui Tao ◽  
Yuwei Wang ◽  
Shengnan Hu ◽  
David James Young ◽  
Chengrong Lu ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Coordination Complex ◽  
Trinuclear Complex ◽  
Low Molecular Weight ◽  
Radiative Relaxation ◽  
Π Interactions

Trinuclear complex [Au2Ag(dppmaphen)2(CN)2]PF6 photoluminesces on exposure to low molecular weight alcohols. This emission is likely due to C-H···π interactions between the analyte and –PPh2 group, that inhibits non-radiative relaxation of...

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