Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules

  • J. C. Sancho-GarcíaEmail author
  • C. Adamo
  • A. J. Pérez-Jiménez
Regular Article
Part of the following topical collections:
  1. Health & Energy from the Sun: a Computational Perspective


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., \(\omega\)B97X) 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.


[n]Cycloparaphenylenes (Time-Dependent) Density Functional Theory Excited states Self-aggregated molecules 



This work is supported by the “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through Project CTQ2014-55073-P.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • J. C. Sancho-García
    • 1
    Email author
  • C. Adamo
    • 2
    • 3
    • 4
  • A. J. Pérez-Jiménez
    • 1
  1. 1.Departamento de Química FísicaUniversidad de AlicanteAlicanteSpain
  2. 2.Institut de Recherche de Chimie Paris, IRCP CNRS UMR-8247Chimie ParisTech, École Nationale Superieure de Chimie de ParisParis Cedex 05France
  3. 3.Institut Universitaire de FranceParisFrance
  4. 4.CompuNetIstituto Italiano di TecnologiaGenoaItaly

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