Theoretical ab initio study of lone pair and anion–π interactions in fluorinated tropolones

2012 ◽  
Vol 998 ◽  
pp. 20-25 ◽  
Author(s):  
Antonio Bauzá ◽  
David Quiñonero ◽  
Pere M. Deyà ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Π Interactions

Concurrent aerogen bonding and lone pair/anion–π interactions in the stability of organoxenon derivatives: a combined CSD and ab initio study

2017 ◽  
Vol 19 (44) ◽  
pp. 30063-30068 ◽  
Author(s):  
Antonio Frontera ◽  
Antonio Bauzá
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Aim Analysis ◽  
Π Interactions ◽  
The Stability ◽  
Theoretical Results

We have studied the ability of organoxenon compounds to establish concurrent aerogen bonding and lone pair/anion–π interactions. In addition, NBO and AIM analysis have been carried out to further characterize the interactions discussed herein. Some CSD examples were found, giving reliability to the theoretical results presented.

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

2011 ◽  
Vol 975 (1-3) ◽  
pp. 106-110 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions

Can BB triple bond be as potential proton acceptor: An ab initio study on unusual intermolecular T-shaped X–H···π interactions between OCBBCO and HF, HCl, HCN or H2C2

2008 ◽  
Vol 455 (1-3) ◽  
pp. 32-37 ◽  
Author(s):  
Fu-de Ren ◽  
Duan-lin Cao ◽  
Wen-liang Wang ◽  
Jian-long Wang ◽  
Yong-xiang Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Triple Bond ◽  
Proton Acceptor ◽  
Ab Initio Study ◽  
Π Interactions

Theoretical ab initio study of anion–π interactions in inorganic rings

2012 ◽  
Vol 530 ◽  
pp. 145-150 ◽  
Author(s):  
Antonio Bauzá ◽  
David Quiñonero ◽  
Pere M. Deyà ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions ◽  
Inorganic Rings
Sign in / Sign up

Export Citation Format

Share Document