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 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

Ab Initio Study of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water

1996 ◽  
Vol 118 (23) ◽  
pp. 5408-5411 ◽  
Author(s):  
Carlos Gonzalez ◽  
Albeiro Restrepo-Cossio ◽  
Manuel Márquez ◽  
Kenneth B. Wiberg
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
The Stability ◽  
Singlet Methylene

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

scholarly journals Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3C SiC

2018 ◽  
Vol 510 ◽  
pp. 596-602 ◽  
Author(s):  
Nanjun Chen ◽  
Qing Peng ◽  
Zhijie Jiao ◽  
Isabella van Rooyen ◽  
William F. Skerjanc ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
The Stability

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
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