Chemical structure of anthracene.
Interacting dimers (extracted from the crystalline structure) in the first and second coordination shells (from top to bottom and from left to right): (a/2,b/2,0); (a/2,b/2,c); (−a/2,b/2,c); (c,0,0); (a,0,0); (0,b,0); (a,b,0); (a,0,c); (−a,0,c); (0,b,c); (a,b,c); and (−a,b,c).
Estimates of cohesive energies (kJ/mol) by different theoretical methods, with some B2-PLYP variants (with the def2-QZVP basis set) and ab initio methods (at the complete basis set limit). The experimental value (dashed red line) of 100.6 kJ/mol, and its average experimental uncertainty (±4.9 kJ/mol), are also included.
Aggregate of anthracene molecules used to study 3-body interactions.
List of parameters entering into the dispersion correction for all the methods employed.
Association energies (in kJ/mol) for interacting anthracene dimers in the first and second coordination sphere, and corresponding derived lattice or cohesive energies, at several theoretical levels.
Article metrics loading...
Full text loading...