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Title: Probing the hydrogen bond through experimental charge densities
Authors: Ranganathan, Anupama
Kulkarni, G U
Rao, C N R
Keywords: hydrogen bonds
charge density
positive curvature
correlation analysis
bond polarization
Cambridge Structural Database
Experimental Electron-Density
Topological Analysis
Issue Date: 27-Aug-2003
Publisher: Elsevier Science BV
Citation: Journal Of Molecular Structure 656(1-3), 249-263 (2003)
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.
Description: Restricted Access
Other Identifiers: 0022-2860
Appears in Collections:Research Papers (Prof. C.N.R. Rao)

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