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

Yongping Pan; Michael A. McAllister

doi:10.1021/ja9709684

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

Journal of the American Chemical Society ◽

10.1021/ja9709684 ◽

1997 ◽

Vol 119 (32) ◽

pp. 7561-7566 ◽

Cited By ~ 44

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 4. Basis set and correlation effects: an ab initio and DFT investigation

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00227-3 ◽

1998 ◽

Vol 427 (1-3) ◽

pp. 221-227 ◽

Cited By ~ 11

Author(s):

Yongping Pan ◽

Michael A. McAllister

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Basis Set ◽

Correlation Effects ◽

Low Barrier Hydrogen Bonds ◽

Ab Initio And Dft

Characterization of Low-Barrier Hydrogen Bonds. 6. Cavity Polarity Effects on the Formic Acid−Formate Anion Model System. An ab Initio and DFT Investigation

Journal of the American Chemical Society ◽

10.1021/ja972311o ◽

1998 ◽

Vol 120 (1) ◽

pp. 166-169 ◽

Cited By ~ 45

Author(s):

Yongping Pan ◽

Michael A. McAllister

Keyword(s):

Hydrogen Bonds ◽

Formic Acid ◽

Ab Initio ◽

Model System ◽

Polarity Effects ◽

Low Barrier Hydrogen Bonds ◽

Ab Initio And Dft

Characterization of Low-Barrier Hydrogen Bonds. 7. Relationship between Strength and Geometry of Short-Strong Hydrogen Bonds. The Formic Acid−Formate Anion Model System. An ab Initio and DFT Investigation

Journal of the American Chemical Society ◽

10.1021/ja972517p ◽

1997 ◽

Vol 119 (46) ◽

pp. 11277-11281 ◽

Cited By ~ 47

Author(s):

C. Jay Smallwood ◽

Michael A. McAllister

Keyword(s):

Hydrogen Bonds ◽

Formic Acid ◽

Ab Initio ◽

Model System ◽

Low Barrier Hydrogen Bonds ◽

Ab Initio And Dft

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

Journal of the American Chemical Society ◽

10.1021/ja972745j ◽

1998 ◽

Vol 120 (13) ◽

pp. 3159-3165 ◽

Cited By ~ 40

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. 5. Microsolvation of Enol−Enolate. An ab Initio and DFT Investigation

The Journal of Organic Chemistry ◽

10.1021/jo971290d ◽

1997 ◽

Vol 62 (23) ◽

pp. 8171-8176 ◽

Cited By ~ 22

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 2. HF2−: a density functional and ab initio study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00169-3 ◽

1998 ◽

Vol 427 (1-3) ◽

pp. 39-53 ◽

Cited By ~ 31

Author(s):

Michael A. McAllister

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Study ◽

Low Barrier Hydrogen Bonds

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

Journal of the American Chemical Society ◽

10.1021/ja982317t ◽

1998 ◽

Vol 120 (46) ◽

pp. 12117-12124 ◽

Cited By ~ 89

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

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

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.01.046 ◽

2007 ◽

Vol 846 (1-3) ◽

pp. 119-122 ◽

Cited By ~ 5

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

Chemical Physics Letters ◽

10.1016/j.cplett.2010.05.008 ◽

2010 ◽

Vol 493 (1-3) ◽

pp. 37-44 ◽

Cited By ~ 15

Author(s):

Sławomir J. Grabowski ◽

Jesus M. Ugalde

Keyword(s):

Hydrogen Bonds ◽

Ab Initio Calculations ◽

Ab Initio ◽

High Level ◽

Low Barrier Hydrogen Bonds

Co-crystal/salt crystal structure disorder of trichloroacetic acid–N-methylurea complex with double system of homo- and heteronuclear O–H···O/N–H···O hydrogen bonds: X-ray investigation, ab initio and DFT studies

Structural Chemistry ◽

10.1007/s11224-012-9980-7 ◽

2012 ◽

Vol 23 (6) ◽

pp. 1739-1749 ◽

Cited By ~ 7

Author(s):

Agnieszka J. Rybarczyk-Pirek

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Ab Initio ◽

Trichloroacetic Acid ◽

Dft Studies ◽

Salt Crystal ◽

X Ray ◽

Double System ◽

Structure Disorder ◽

Ab Initio And Dft