Understanding the role of acid–base interactions using architecturally-controlled, pyridyl-bearing sulfonated phenylated polyphenylenes

2020 ◽  
Vol 8 (45) ◽  
pp. 23866-23883
Author(s):  
Shaoyi Xu ◽  
Yang Wu ◽  
Michael Adamski ◽  
Kate Fraser ◽  
Steven Holdcroft
Keyword(s):  
Transport Properties ◽  
Water Transport ◽  
Acid Base ◽  
Base Interaction ◽  
Water Transport Properties ◽  
Acid Base Interaction

Novel sulfo-phenylated polyphenylene pyridines with varied degrees of acid–base interaction possess correlated electrochemical and water transport properties.

Bis(cyclopentadienyl)dihydrido Mo and W complexes as Lewis bases — A computational study about their adducts with BX3 (X = F, Cl) and Al(CH3)3

2009 ◽  
Vol 87 (10) ◽  
pp. 1406-1414 ◽  
Author(s):  
Mario Amati ◽  
Francesco Lelj
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Study ◽  
Computational Investigation ◽  
Acid Base ◽  
Base Interaction ◽  
Lewis Bases ◽  
Functional Methods ◽  
Acid Base Interaction

A computational investigation about the Lewis acid–base adducts between bases Cp2MH2 (M = Mo, W) and acids BX3 (X = F, Cl) and Al(CH3)3 is presented. Density functional methods based on pure and hybrid correlation-exchange functionals and relativistic corrections based on the zero order relativistic approximation (ZORA) have been applied. A comparison with experimental data has been addressed to give insights about the nature of the acid–base interaction with the aim to evaluate the role of the transition metal in charge donation toward the acid centre. In this respect, the likelihood of proposed criteria for recognizing the presence of transition-metal direct charge donation has been discussed.

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