Experimental and theoretical electronic charge densities in molecular crystals

Kulkarni, G. U. ; Gopalan, R. S. ; Rao, C. N. R. (2000) Experimental and theoretical electronic charge densities in molecular crystals Journal of Molecular Structure: Theochem, 500 (1-3). pp. 339-362. ISSN 0166-1280

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S01661...

Related URL: http://dx.doi.org/10.1016/S0166-1280(00)00432-2

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.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Electronic Charge Densities; Molecular Crystals; Topological Properties
ID Code:42205
Deposited On:02 Jun 2011 07:38
Last Modified:17 May 2016 23:36

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