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Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer

Publication ,  Journal Article
Janowski, T; Pulay, P; Sasith Karunarathna, AA; Sygula, A; Saebø, S
Published in: Chemical Physics Letters
August 25, 2011

High level ab initio calculations on the eclipsed concave-convex corannulene dimer yielded a binding energy of 15.5 kcal/mol with a monomer-monomer distance of 3.69 at the (extrapolated) counterpoise corrected QCISD(T)/aug-cc-pVTZ level. Single point calculations at the CCSD(T) level demonstrated that CCSD(T) and QCISD(T) results for the binding energy are virtually identical. Dispersion corrected DFT functionals (B97-D, M06-2X and ωB97X-D) combined with the cc-pVQZ basis set gave reasonable estimations of the binding energies and minimum energy separation of the monomers. Studies of several other motifs of the corannulene dimer were also carried out at the B97-D/cc-pVQZ level. © 2011 Elsevier B.V. All rights reserved.

Duke Scholars

Published In

Chemical Physics Letters

DOI

ISSN

0009-2614

Publication Date

August 25, 2011

Volume

512

Issue

4-6

Start / End Page

155 / 160

Related Subject Headings

  • Chemical Physics
  • 10 Technology
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

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Janowski, T., Pulay, P., Sasith Karunarathna, A. A., Sygula, A., & Saebø, S. (2011). Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer. Chemical Physics Letters, 512(4–6), 155–160. https://doi.org/10.1016/j.cplett.2011.07.030
Janowski, T., P. Pulay, A. A. Sasith Karunarathna, A. Sygula, and S. Saebø. “Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer.” Chemical Physics Letters 512, no. 4–6 (August 25, 2011): 155–60. https://doi.org/10.1016/j.cplett.2011.07.030.
Janowski T, Pulay P, Sasith Karunarathna AA, Sygula A, Saebø S. Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer. Chemical Physics Letters. 2011 Aug 25;512(4–6):155–60.
Janowski, T., et al. “Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer.” Chemical Physics Letters, vol. 512, no. 4–6, Aug. 2011, pp. 155–60. Scopus, doi:10.1016/j.cplett.2011.07.030.
Janowski T, Pulay P, Sasith Karunarathna AA, Sygula A, Saebø S. Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer. Chemical Physics Letters. 2011 Aug 25;512(4–6):155–160.
Journal cover image

Published In

Chemical Physics Letters

DOI

ISSN

0009-2614

Publication Date

August 25, 2011

Volume

512

Issue

4-6

Start / End Page

155 / 160

Related Subject Headings

  • Chemical Physics
  • 10 Technology
  • 03 Chemical Sciences
  • 02 Physical Sciences