English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/183520
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


Experimental charge and spin densities of the p-O2NC6F4CNSSN radical using joint refinement method

AuthorsBolivard Voufack, Ariste; Claiser, Nicolas; Lecomte, Claude; Souhassou, Mohamed; Gillon, Béatrice; Campo, Javier; McIntyre, G. J.; Bernard Dippenaar, Alwyn; Haynes, Delia A.
Issue Date2017
Citation3rd Bordeaux Olivier Kahn Discussion (2017)
AbstractThe p- O2NC6F4CNSSN radical carries one unpaired electron delocalized on the thiazolyl ring and exhibits ferromagnetic order below 1.3 K (Luzon et al. (2010) ). To investigate the magnetic interactions in the solid, high resolution X-ray and polarized neutron diffraction experiments have been carried out. The spin resolved electron density is modelled using the MOLLYNX program (Deutsch et al. (2012); Deutsch et al. (2014)), that allows simultaneous determination of both charge and spin densities. This communication will detail the methodology used and the analysis of spin and charge densities and derived properties such as the electrostatic potential. Finally, the topology of the electron density will characterize intra and intermolecular interactions, especially those involved in magnetic pathways.
DescriptionResumen del trabajo presentado al 3rd Bordeaux Olivier Kahn Discussion (Book-D), celebrado en Burdeos (Francia) los dias 26 y 27 de junio de 2017.
Appears in Collections:(ICMA) Comunicaciones congresos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
Show full item record
Review this work

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.