Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?
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Título: | Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties? |
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Autor/es: | Climent-Medina, José-Vicente | Pérez-Jiménez, Ángel J. | Moral, Mónica | San-Fabián, Emilio | 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: | Cycloparaphenylenes | Density functional theory | Macrocyclic compounds | Self-assembly | Supramolecular chemistry |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 18-may-2015 |
Editor: | Wiley-VCH Verlag GmbH & Co. KGaA |
Cita bibliográfica: | ChemPhysChem. 2015, 16(7): 1520-1528. doi:10.1002/cphc.201500068 |
Resumen: | Cycloparaphenylenes (CPPs) are nanosized structures with unique isolated and bulk properties, and are synthetic targets for the template-driven bottom-up synthesis of carbon nanotubes. Thus, a systematic understanding of the supramolecular order at the nanoscale is of utmost relevance for molecular engineering. In this study, it is found that intramolecular noncovalent (dispersion) interactions must be taken into account for obtaining accurate estimates of the structural and optoelectronic properties of [n]CPP compounds, and their influence as the number of repeat units increases from n=4 to n=12 is also analyzed, both in the gas phase and in solution. The supramolecular self-assembly, for which both intra- and intermolecular noncovalent interactions are relevant, of [6]CPP is also investigated by calculating the binding energies of dimers taken along several crystal directions. These are also used to estimate the cohesive energy of the crystal, which is compared to the value obtained by means of dispersion-corrected DFT calculations using periodic boundary conditions. The reasonable agreement between both computational strategies points towards a first estimate of the [6]CPP cohesive energy of around 50 kcal mol−1. |
Patrocinador/es: | This work is supported by the “Ministerio de Economia y Competitividad” of Spain and the “European Regional Development Fund” through projects CTQ2011-27253, CTQ2014-55073P and FIS2012-35880. |
URI: | http://hdl.handle.net/10045/58097 |
ISSN: | 1439-4235 (Print) | 1439-7641 (Online) |
DOI: | 10.1002/cphc.201500068 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1002/cphc.201500068 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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2015_Climent_etal_ChemPhysChem_final.pdf | Versión final (acceso restringido) | 1,48 MB | Adobe PDF | Abrir Solicitar una copia |
2015_Climent_etal_ChemPhysChem_rev.pdf | Versión revisada (acceso abierto) | 454,98 kB | Adobe PDF | Abrir Vista previa |
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