Ab Initio Study of Hydrogen Bonding and Proton Transfer in 3:1 FH:NH3and FH:Collidine Complexes:  Structures and One- and Two-Bond Coupling Constants across Hydrogen Bonds

2006 ◽  
Vol 110 (3) ◽  
pp. 1128-1133 ◽  
Author(s):  
Janet E. Del Bene ◽  
José Elguero
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Ab Initio ◽  
Coupling Constants ◽  
Ab Initio Study

The Nature of Hydrogen Bonding Involving the Siloxane Group

2012 ◽  
Vol 65 (7) ◽  
pp. 785 ◽  
Author(s):  
Simon Grabowsky ◽  
Jens Beckmann ◽  
Peter Luger
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Electron Density ◽  
Large Range ◽  
Quantum Mechanical ◽  
Ab Initio Study ◽  
Angle Variation ◽  
Highly Hydrophobic ◽  
Linear Geometry

Variation of the Si–O–Si angle in siloxane compounds is a way to tune their basicity from highly hydrophobic systems at linear geometry to hydrophilic systems at small angles. This has great potential in the design of new siloxane materials with properties distinct from those of known silicones. We investigate hydrogen bonds with the siloxane linkage as an acceptor in a large range of Si–O–Si angles for the two hydrogen-bonded complexes disiloxane⋯silanol [(H3Si)2O⋯HOSiH3] and disiloxane⋯water [(H3Si)2O⋯HOH] with free disiloxane [H3SiOSiH3] as reference in a quantum-mechanical ab-initio study. Geometry, electron density, and the electron localizability indicator provide several complementary indicators of hydrogen bonding which show how Si–O–Si angle variation affects the nature and strength of these unusual hydrogen bonds.

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
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