Benzene dimer, density functional theory

We have performed single-point energy calculations, using density functional theory with AMI optimized geometries (pBP/DN //AMl) [31], on many of the ketones discussed above that are known to give tris-annulated benzenes by the aldol trimerization reaction (1, 5, 8,10, 22, 24, 26, and 28). In agreement with our hypothesis, the a,y -unsaturated aldol dimer is calculated to be more stable than the //,y-unsa turated isomer in every case, sometimes by as much as 10 kcal mol-1 or more. In those cases in which the a,y -unsaturated aldol dimer can adopt either an E- or a Z-configuration, the more stable of the two was used for the comparison. 

Pitonik, M. NeogrMy, P. ezac, J. Jurecka, P Urban, M. Hobza, P. Benzene dimer high-level wave function and density functional theory calculations, / Chem. Theor. Comput. 2008,4. 1829-1834. 

Tran, F. Weber. J. Wesolowski. T.A. Theoretical study of the benzene dimer by the density-functional-theory formalism based on electron-density partitioning. Helv. Chim. Acta 2001, 84 (6), 1489-1503. 

Interaction Energies of Monosubstituted Benzene Dimers via Nonlocal Density Functional Theory. 

Fig. 4 Benzene dimer interaction energy calculated by density functional theory...

Jansen G, Teldn A (2007) How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-pi and pi-pi interactions A comparison to supeimolecular calculations for the acetylene-benzene dimer. Phys Chem Chem Phys... 

Y. A. Mantz, F. L. Gervasio, T. Laino, and M. Parrinello,/. Phys. Chem. A, 111, 105-112 (2007). Charge Localization in Stacked Radical Cation DNA Base Pairs and the Benzene Dimer Studied by Self-Interaction Corrected Density-Functional Theory. 

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