Characterization of the Short Strong Hydrogen Bond in Benzoylacetone by ab Initio Calculations and Accurate Diffraction Experiments. Implications for the Electronic Nature of Low-Barrier Hydrogen Bonds in Enzymatic Reactions

1998 ◽  
Vol 120 (46) ◽  
pp. 12117-12124 ◽  
Author(s):  
Birgit Schiøtt ◽  
Bo Brummerstedt Iversen ◽  
Georg Kent Hellerup Madsen ◽  
Thomas C. Bruice
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Strong Hydrogen Bond ◽  
Enzymatic Reactions ◽  
Electronic Nature ◽  
Low Barrier Hydrogen Bonds

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

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

ChemInform Abstract: AN UNEXPECTEDLY STRONG HYDROGEN BOND: AB INITIO CALCULATIONS AND SPECTROSCOPIC STUDIES OF AMIDE-FLUORIDE SYSTEMS

1981 ◽  
Vol 12 (16) ◽  
Author(s):  
J. EMSLEY ◽  
D. J. JONES ◽  
J. M. MILLER ◽  
R. E. OVERILL ◽  
R. A. WADDILOVE
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Studies ◽  
Strong Hydrogen Bond

A novel dimanganese complex linked by an unusually strong hydrogen bond. X-ray structure of the hydrogen-bonded complex and ab initio calculations

2001 ◽  
Vol 629 (1-2) ◽  
pp. 165-170 ◽  
Author(s):  
Thomas M Becker ◽  
Jeanette A.Krause Bauer ◽  
Janet E.Del Bene ◽  
Milton Orchin
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Strong Hydrogen Bond ◽  
X Ray ◽  
Hydrogen Bonded

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
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