Evaluation of packing single and multiple atoms and molecules in the porous organic cage CC3-.

The absorption of multiple atoms and molecules, including Kr, Xe, CH, CO, CH, HO, and SF, within CC3, a Porous Organic Cage (POC), was calculated and analyzed. The CC3 molecule has one central cavity and four window sites. Most adsorbents were modeled with either one unit in the central cavity, four units in the window sites, or with five units in both sites.

Saturn Systems.

Several ring systems (Saturn systems) have been studied using DFT methods that include dispersion effects. Comparison with X-ray structures are made with three systems, and the agreement is quite good. Binding enthalpies and binding free energies in dichloromethane and toluene have been computed.