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Charge Density Study of the Polymorphs of p-Nitrophenol

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dc.contributor.author Kulkarni, G U
dc.contributor.author Kumaradhas, P
dc.contributor.author Rao, C N R
dc.date.accessioned 2012-11-07T11:25:25Z
dc.date.available 2012-11-07T11:25:25Z
dc.date.issued 1998-11
dc.identifier 0897-4756 en_US
dc.identifier.citation Chemistry Of Materials 10(11), 3498-3505 (1998) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/940
dc.description Restricted Access en_US
dc.description.abstract A careful investigation of the structures and charge densities of the beta and alpha polymorphs of p-nitrophenol has been carried out. Although the two forms crystallize in different monoclinic cells, the crystal densities are similar. There are, however, several differences in the intramolecular structural features of the two forms, including the C-C-O bond angles and the N-O distances. The alpha form exhibits a large number of intermolecular hydrogen contacts. More importantly, a detailed charge density analysis of the two forms has brought out significant differences in the charge distribution in both the intra- and the intermolecular hydrogen bonding regions. Deformation density maps reveal many differences in the bonding regions of the molecule in the two forms. Charge migration from the benzene ring region of the molecule to the nitro and the hydroxyl groups occurs as the structure changes from the beta to the alpha form. Relief maps of the negative Laplacians in the plane of the intermolecular hydrogen bonds show polarization of the oxygen lone-pair electrons toward hydrogen. The molecular dipole moments in the solid state, derived from the pseudoatomic charges in the beta and alpha structures, are considerably larger (similar to 20 D) than the value in the free molecule. en_US
dc.description.uri http://dx.doi.org/10.1021/cm980277m en_US
dc.language.iso en en_US
dc.publisher American Chemical Society en_US
dc.rights © 1998 American Chemical Society en_US
dc.subject Electron Density en_US
dc.subject Bonds en_US
dc.title Charge Density Study of the Polymorphs of p-Nitrophenol en_US
dc.type Article en_US


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