The Structure of Nitromalonamide:  A Combined Neutron-Diffraction and Computational Study of a Very Short Hydrogen Bond

1999 ◽  
Vol 103 (43) ◽  
pp. 8684-8690 ◽  
Author(s):  
Georg K. H. Madsen ◽  
Claire Wilson ◽  
Thomas M. Nymand ◽  
Garry J. McIntyre ◽  
Finn K. Larsen
Keyword(s):  
Hydrogen Bond ◽  
Neutron Diffraction ◽  
Computational Study ◽  
Short Hydrogen Bond

Single-crystal neutron diffraction of urea-phosphoric acid: evidence for H-atom migration in a short hydrogen bond between 150 K and 350 K

2001 ◽  
Vol 216 (6) ◽  
Author(s):  
C. C. Wilson ◽  
K. Shankland ◽  
N. Shankland
Keyword(s):  
Hydrogen Bond ◽  
Neutron Diffraction ◽  
Phosphoric Acid ◽  
Single Crystal ◽  
Diffraction Data ◽  
Neutron Diffraction Data ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Short Hydrogen Bond ◽  
Atom Migration

AbstractThe structure of urea-phosphoric acid has been refined using single-crystal neutron diffraction data collected at seven temperatures in the range 150 K to 350 K. The structure is orthorhombic, space group

Investigation of hydrogen-bond network in bis(glycinium) oxalate using single-crystal neutron diffraction and spectroscopic studies

2007 ◽  
Vol 63 (3) ◽  
pp. 497-504 ◽  
Author(s):  
R. Chitra ◽  
R. R Choudhury
Keyword(s):  
Hydrogen Bond ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Spectroscopic Studies ◽  
X Ray Diffraction ◽  
X Ray ◽  
Potential Energy Landscape ◽  
Short Hydrogen Bond ◽  
Bond Network ◽  
Ir And Raman

Single-crystal neutron diffraction investigation of bis(glycinium) oxalate was undertaken in order to study its hydrogen-bonding network, particularly the very short hydrogen bond between the glycinum and oxalate ions, indicated by the X-ray diffraction study. The non-existence of any phase transition in these crystals was attributed to the fact that the short hydrogen bond in bis(glycinium) oxalate is asymmetric in nature, with no hydrogen disorder. The potential energy landscape for the above-mentioned H atom was found to have a single minimum closer to the glycinium ion. IR and Raman investigations of the title complex supported the above result.

Neutron Diffraction and Computational Study of Zeolite NaX:  Influence of SIII‘ Cations on Its Complex with Benzene

1997 ◽  
Vol 101 (23) ◽  
pp. 4559-4564 ◽  
Author(s):  
Gerardo Vitale ◽  
Caroline F. Mellot ◽  
Lucy M. Bull ◽  
Anthony K. Cheetham
Keyword(s):  
Neutron Diffraction ◽  
Computational Study ◽  
Zeolite Nax

A Very Short Hydrogen Bond Provides Only Moderate Stabilization of an Enzyme-Inhibitor Complex of Citrate Synthase

Biochemistry ◽  
1994 ◽  
Vol 33 (25) ◽  
pp. 7753-7759 ◽  
Author(s):  
Ken C. Usher ◽  
S. James Remington ◽  
David P. Martin ◽  
Dale G. Drueckhammer
Keyword(s):  
Hydrogen Bond ◽  
Citrate Synthase ◽  
Enzyme Inhibitor ◽  
Inhibitor Complex ◽  
Short Hydrogen Bond

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

scholarly journals 1P-274 Direct observation of two distinct types of short hydrogen bond in Photoactive Yellow Protein(The 46th Annual Meeting of the Biophysical Society of Japan)

2008 ◽  
Vol 48 (supplement) ◽  
pp. S64
Author(s):  
Shigeo Yamaguchi ◽  
Hironari Kamikubo ◽  
Kazuo Kurihara ◽  
Ryota Kuroki ◽  
Nobuo Niimura ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Annual Meeting ◽  
Direct Observation ◽  
Photoactive Yellow Protein ◽  
Biophysical Society ◽  
Short Hydrogen Bond

Redshift or Adduct Stabilization—A Computational Study of Hydrogen Bonding in Adducts of Protonated Carboxylic Acids

2009 ◽  
Vol 15 (2) ◽  
pp. 239-248 ◽  
Author(s):  
Solveig Gaarn Olesen ◽  
Steen Hammerum
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Strength ◽  
Bond Length ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Proton Affinities ◽  
Oh Groups ◽  
Hydrogen Bond Strength ◽  
Length Changes

It is generally expected that the hydrogen bond strength in a D–H•••A adduct is predicted by the difference between the proton affinities (Δ PA) of D and A, measured by the adduct stabilization, and demonstrated by the infrared (IR) redshift of the D–H bond stretching vibrational frequency. These criteria do not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The Δ PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length changes and the redshift favor the Z OH group, matching the results of NBO and AIM calculations. This reflects that the thermochemistry of adduct formation is not a good measure of the hydrogen bond strength in charged adducts, and that the ionic interactions in the E and Z adducts of protonated carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength.

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