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

by Janowski, Tomasz; Pulay, Peter; Karunarathna, A. A. Sasith; Sygula, Andrzej; Saebø, Svein

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 angstrom 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 xB97X-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. (C) 2011 Elsevier B.V. All rights reserved.

Journal
Chemical Physics Letters
Volume
512
Issue
4-6
Year
2011
Start Page
155
ISBN/ISSN
1873-4448; 0009-2614
DOI
10.1016/j.cplett.2011.07.030