Characterization of Low-Barrier Hydrogen Bonds. 8. Substituent Effects on the Strength and Geometry of the Formic Acid−Formate Anion Model System. An ab Initio and DFT Investigation

1998 ◽  
Vol 120 (13) ◽  
pp. 3159-3165 ◽  
Author(s):  
Ganesh A. Kumar ◽  
Michael A. McAllister
Keyword(s):  
Hydrogen Bonds ◽  
Formic Acid ◽  
Ab Initio ◽  
Substituent Effects ◽  
Model System ◽  
Low Barrier Hydrogen Bonds ◽  
Ab Initio And Dft

Characterization of Low-Barrier Hydrogen Bonds. 1. Microsolvation Effects. An ab Initio and DFT Investigation

1997 ◽  
Vol 119 (32) ◽  
pp. 7561-7566 ◽  
Author(s):  
Yongping Pan ◽  
Michael A. McAllister
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Low Barrier Hydrogen Bonds ◽  
Ab Initio And Dft

Characterization of Low-Barrier Hydrogen Bonds. 5. Microsolvation of Enol−Enolate. An ab Initio and DFT Investigation

1997 ◽  
Vol 62 (23) ◽  
pp. 8171-8176 ◽  
Author(s):  
Yongping Pan ◽  
Michael A. McAllister
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Low Barrier Hydrogen Bonds ◽  
Ab Initio And Dft

Investigation of the effects of ionic hydrogen bonds (CO−⋯H–C and +N–H⋯−OC) in crystalline dl-proline by ab initio and DFT calculated NQR parameters

2007 ◽  
Vol 846 (1-3) ◽  
pp. 119-122 ◽  
Author(s):  
Sareh M. Nasseri ◽  
Nasser L. Hadipour ◽  
Ali Reza Mohebbi
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
C And N ◽  
Ionic Hydrogen Bonds ◽  
Ab Initio And Dft ◽  
Nqr Parameters

High-level ab initio calculations on low barrier hydrogen bonds and proton bound homodimers

2010 ◽  
Vol 493 (1-3) ◽  
pp. 37-44 ◽  
Author(s):  
Sławomir J. Grabowski ◽  
Jesus M. Ugalde
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
High Level ◽  
Low Barrier Hydrogen Bonds
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