Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules
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http://hdl.handle.net/10045/63408
Títol: | Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules |
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Autors: | Sancho-Garcia, Juan-Carlos | Adamo, Carlo | Pérez-Jiménez, Ángel J. |
Grups d'investigació o GITE: | Química Cuántica |
Centre, Departament o Servei: | Universidad de Alicante. Departamento de Química Física |
Paraules clau: | [n]Cycloparaphenylenes | (Time-Dependent) Density Functional Theory | Excited states | Self-aggregated molecules |
Àrees de coneixement: | Química Física |
Data de publicació: | de gener-2016 |
Editor: | Springer Berlin Heidelberg |
Citació bibliogràfica: | Theoretical Chemistry Accounts. 2016, 135:25. doi:10.1007/s00214-015-1778-4 |
Resum: | We theoretically study the excited-state properties of cycloparaphenylenes ([n]CPPs) for a deeper understanding of their photochemical properties with increasing size n, being n=6−12 the number of repeat units forming the nanoring. We apply hybrid (e.g., PBE0 and PBE0-1/3), double-hybrid (e.g., PBE0-DH and PBE-QIDH) and range-separated (e.g., ωB97X) functionals within a Time-Dependent (Tamm–Dancoff) Density Functional Theory framework. For the [6]CPP case, we concomitantly address changes in the set of selected excited states when going from an isolated molecule to a pair of self-assembled molecules, employing for that a dimer of parallel-like or tubular-like molecules according to the solid-state supramolecular organization found in real samples. These nanorings challenge standard theoretical methods due to the compromise needed between medium-range intramolecular (in isolated molecules) and long-range intermolecular (for weakly interacting pairs of molecules in condensed phases) interactions. |
Patrocinadors: | This work is supported by the “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through Project CTQ2014-55073-P. |
URI: | http://hdl.handle.net/10045/63408 |
ISSN: | 1432-881X (Print) | 1432-2234 (Online) |
DOI: | 10.1007/s00214-015-1778-4 |
Idioma: | eng |
Tipus: | info:eu-repo/semantics/article |
Drets: | © Springer-Verlag Berlin Heidelberg 2016. The final publication is available at Springer via http://dx.doi.org/10.1007/s00214-015-1778-4 |
Revisió científica: | si |
Versió de l'editor: | http://dx.doi.org/10.1007/s00214-015-1778-4 |
Apareix a la col·lecció: | INV - QC - Artículos de Revistas |
Arxius per aquest ítem:
Arxiu | Descripció | Tamany | Format | |
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2016_Sancho_etal_TheorChemAcc_final.pdf | Versión final (acceso restringido) | 1,12 MB | Adobe PDF | Obrir Sol·licitar una còpia |
2016_Sancho_etal_TheorChemAcc_rev.pdf | Versión revisada (acceso abierto) | 1,55 MB | Adobe PDF | Obrir Vista prèvia |
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