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

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Janowski, T; Pulay, P; Sasith Karunarathna, AA; Sygula, A; Saebø, S

Published Date

  • August 25, 2011

Published In

Volume / Issue

  • 512 / 4-6

Start / End Page

  • 155 - 160

International Standard Serial Number (ISSN)

  • 0009-2614

Digital Object Identifier (DOI)

  • 10.1016/j.cplett.2011.07.030

Citation Source

  • Scopus