Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules
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Título: | Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules |
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Autor/es: | Reche Tamayo, Manuel | Moral, Mónica | Pérez-Jiménez, Ángel J. | Sancho-Garcia, Juan-Carlos |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Interaction | Cohesive energies | Weakly bound | Cycloparaphenylene molecules |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 7-sep-2016 |
Editor: | American Chemical Society |
Cita bibliográfica: | The Journal of Physical Chemistry C. 2016, 120(39): 22627-22634. doi:10.1021/acs.jpcc.6b05781 |
Resumen: | We investigate here, by applying dispersion-corrected theoretical methods, the energy stability of dimers formed by [n]cycloparaphenylene molecules (n = 5, 6, 7, 8, 10, and 12 being the number of benzene rings strained to form the nanoring) when they self-assemble in crystalline samples. Their cyclic topology confers to these samples a rich variety of dimer orientations, i.e. tubular or herringbone-like, according to the nanoring size, with the final form of their crystal packing depending subtly on the energy difference and the number of symmetry-related repetitions between these two microstructures. We finally calculate the cohesive energies for the illustrative cases n = 6 and n = 12, through the interaction energies of the unique and symmetry-related supramolecular motifs found, to finally understand the driving forces between the emergence of nanochannel-like structures. |
Patrocinador/es: | This work is supported by the “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through Project CTQ2014-55073-P. M.M. thanks the E2TP-CYTEMA-SANTANDER program for financial support and the High Performance Computing Service of University Castilla-La Mancha for technical support. |
URI: | http://hdl.handle.net/10045/63393 |
ISSN: | 1932-7447 (Print) | 1932-7455 (Online) |
DOI: | 10.1021/acs.jpcc.6b05781 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2016 American Chemical Society |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1021/acs.jpcc.6b05781 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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2016_Reche_etal_JPhysChemC_final.pdf | Versión final (acceso restringido) | 5,41 MB | Adobe PDF | Abrir Solicitar una copia |
2016_Reche_etal_JPhysChemC_rev.pdf | Versión revisada (acceso abierto) | 2,83 MB | Adobe PDF | Abrir Vista previa |
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