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Title: Experimental and theoretical electronic charge densities in molecular crystals
Authors: Kulkarni, G U
Gopalan, R S
Rao, C N R
Keywords: electronic charge densities
molecular crystals
topological properties
Hydrogen-Bonded Complexes
Topological Analysis
Issue Date: 3-Apr-2000
Publisher: Elsevier Science BV
Citation: Journal Of Molecular Structure: Theochem 500, 339-362 (2000)
Abstract: Electronic charge density distribution in molecular systems has been described in terms of the topological properties. After briefly reviewing methods of obtaining charge densities from X-ray diffraction and theory, typical case studies are discussed. These studies include rings and cage systems, hydrogen bonded solids, polymorphic solids and molecular NLO materials. It is shown how combined experimental and theoretical investigations of charge densities in molecular crystals can provide useful insights into electronic structure and reactivity. (C) 2000 Elsevier Science B.V. All rights reserved.
Description: Restricted Access
Other Identifiers: 0166-1280
Appears in Collections:Research Papers (Prof. C.N.R. Rao)

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