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Probing the hydrogen bond through experimental charge densities

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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


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