Figure 8
Molecule pairs VIa/VIb, (x − , −y + , −z + 1 (left) and x − , −y + , −z + 1(right). Values of energies by pair: Etot = −11.3 kJ mol−1, Ecoul = −3.3 kJ mol−1, Epol = −2.2 kJ mol−1, Edisp = −15.5 kJ mol−1, Erep = 9.6 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. |