Ab initio treatment of the structures of square-planar Pt(PH3)2XY species (X, Y = hydrogen, chlorine) using relativistic effective core potentials

1982 ◽  
Vol 21 (1) ◽  
pp. 14-20 ◽  
Author(s):  
J. Oakey. Noell ◽  
P. Jeffrey. Hay
Keyword(s):  
Ab Initio ◽  
Square Planar ◽  
Effective Core Potentials

Ab Initio Calculations of Dirhenium Complexes Using Relativistic Effective Core Potentials

1994 ◽  
Vol 98 (29) ◽  
pp. 7123-7127 ◽  
Author(s):  
Jean-Philippe Blaudeau ◽  
Richard B. Ross ◽  
Russell M. Pitzer ◽  
Pierre Mougenot ◽  
Marc Benard
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dirhenium Complexes ◽  
Effective Core Potentials

π-Hole aerogen bonding interactions

2015 ◽  
Vol 17 (38) ◽  
pp. 24748-24753 ◽  
Author(s):  
Antonio Bauzá ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Computational Tools ◽  
X Ray ◽  
Square Planar ◽  
High Level

High level ab initio calculations combined with the analysis of available X-ray structures demonstrate the importance of π-hole aerogen bonding interactions in Xe(iv) compounds. The ability of square planar XeF4 and Xe(OMe)4 compounds to interact with electron rich molecules is rationalized using several computational tools.

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