dc.contributor.author |
Ranganathan, Anupama
|
|
dc.contributor.author |
Kulkarni, G U
|
|
dc.contributor.author |
Rao, C N R
|
|
dc.date.accessioned |
2012-11-22T11:30:33Z |
|
dc.date.available |
2012-11-22T11:30:33Z |
|
dc.date.issued |
2003-08-27 |
|
dc.identifier |
0022-2860 |
en_US |
dc.identifier.citation |
Journal Of Molecular Structure 656(1-3), 249-263 (2003) |
en_US |
dc.identifier.uri |
https://libjncir.jncasr.ac.in/xmlui/10572/1051 |
|
dc.description |
Restricted Access |
en_US |
dc.description.abstract |
Experimental charge density analysis has been carried out by using low-temperature X-ray diffraction data on molecular crystals exhibiting a variety of hydrogen bond interactions. The various types of hydrogen-bonded interactions examined include O–H⋯O, N–H⋯O, C–H⋯O, O–H⋯N, N–H⋯N, N–H⋯S and C–H⋯S bonds. Static deformation density maps reveal depletion of electron density in the hydrogen-acceptor (H⋯A) regions. While the total density and the Laplacian at the H⋯A critical points exhibit an exponential dependence on the H⋯A distance, the positive curvature of the density, λ3, closely follows the exponential relation with a considerably better correlation factor. The relation derived based on the data for 218 hydrogen bonds of various types is given by 0.47 x 10(3) exp(-2.5 x d(H) . . . A). (C) 2003 Elsevier B.V. All rights reserved. |
en_US |
dc.description.uri |
http://dx.doi.org/10.1016/S0022-2860(03)00343-0 |
en_US |
dc.language.iso |
en |
en_US |
dc.publisher |
Elsevier Science BV |
en_US |
dc.rights |
© 2003 Elsevier BV |
en_US |
dc.subject |
hydrogen bonds |
en_US |
dc.subject |
charge density |
en_US |
dc.subject |
positive curvature |
en_US |
dc.subject |
correlation analysis |
en_US |
dc.subject |
bond polarization |
en_US |
dc.subject |
Cambridge Structural Database |
en_US |
dc.subject |
Experimental Electron-Density |
en_US |
dc.subject |
X-Ray |
en_US |
dc.subject |
Topological Analysis |
en_US |
dc.subject |
Molecular-Structure |
en_US |
dc.subject |
Crystal-Structure |
en_US |
dc.subject |
Distributions |
en_US |
dc.subject |
Monohydrate |
en_US |
dc.subject |
Diffraction |
en_US |
dc.subject |
Peptides |
en_US |
dc.title |
Probing the hydrogen bond through experimental charge densities |
en_US |
dc.type |
Article |
en_US |