Binding energy of the benzene-water complex. The separation is the distance between the centers of mass of both fragments.
Dihedral angles τ1, τ2, and τ3 in the aspirin molecule (hydrogen atoms not shown).
Equilibrium separations and binding energies of the benzene-water complex computed using our implementation and from Refs. 5 and 21.
Optimized structures of Pbca benzene at P ext = 0 GPa and T = 0 K using various density functionals.
Optimized crystal structure of aspirin polymorphs. Experimental data are from Ref. 34. The change in the angle β, formed by lattice vectors a and c, between form I and form II reflects the distinctive packing motifs of the dimer connected through the double carboxylic hydrogen bonds O−H⋅⋅⋅O in the two forms.
Intra-molecular dihedral angles of the aspirin molecule in crystallized form and in the gas phase. The definition of dihedral angles is given in Figure 1. Experimental values are taken from Ref. 34.
Article metrics loading...
Full text loading...