Figure 6
Molecule pairs IVa/IVb: −x + , −y + 1, z + (left) and −x + , −y + 1, z − (right). Values of energies by pair: Etot = −20.7 kJ mol−1, Ecoul = −7.4 kJ mol−1, Epol = −4.4 kJ mol−1, Edisp = −31.3 kJ mol−1, Erep = 22.5 kJ mol−1. Interaction energies were calculated using PIXEL3.1 (Gavezzotti, 2003, 2008) based on densities computed with G09 using the mp2/6–31** level of theory. |