English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/148647
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Título

Understanding the Influence of the Electronic Structure on the Crystal Structure of a TTF-PTM Radical Dyad

AutorVela Llausi, Sergi; Souto Salom, Manuel; Ratera Bastardas, Immaculada; Rovira Angulo, Concepció; Veciana Miró, Jaume
Palabras claveDFT calculations
Spin-crossover
Polymorphism
Tetrathiafulvalene
Fecha de publicación29-dic-2016
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry A 120 (51): 10297-10303 (2016)
ResumenThe understanding of the crystal structure of organic compounds, and its relationship to their physical properties, have become essential to design new advanced molecular materials. In this context, we present a computational study devoted to rationalize the different crystal packing displayed by two closely related organic systems based on the TTF-PTM dyad (TTF = tetrathiafulvalene, PTM = polychlorotriphenylmethane) with almost the same molecular structure but a different electronic one. The radical species (1), with an enhanced electronic donor–acceptor character, exhibits a herringbone packing, whereas the nonradical protonated analogue (2) is organized forming dimers. The stability of the possible polymorphs is analyzed in terms of the cohesion energy of the unit cell, intermolecular interactions between pairs, and molecular flexibility of the dyad molecules. It is observed that the higher electron delocalization in radical compound 1 has a direct influence on the geometry of the molecule, which seems to dictate its preferential crystal structure.
Versión del editorhttp://dx.doi.org/10.1021/acs.jpca.6b11107
URIhttp://hdl.handle.net/10261/148647
DOI10.1021/acs.jpca.6b11107
ISSN1089-5639
Aparece en las colecciones: (ICMAB) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
Vela_ JPhysChemA_2016_postprint.pdf673,71 kBAdobe PDFVista previa
Visualizar/Abrir
Vela_ JPhysChemA_2016_suppl_postprint.pdf443,46 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.