Adsorption and sequential thermal release of F2 , Cl2 , and Br2 molecules by a porous organic cage material (CC3-R): Molecular dynamics and grand-canonical Monte Carlo simulations.

The adsorption-desorption behavior of fluorine, chlorine, and bromine molecules onto a crystalline porous organic cage, namely CC3-R was calculated at different temperatures using molecular dynamics (MD) and grand-canonical Monte Carlo (GCMC) simulations. Self-diffusion coefficients, radial distribution functions (RDF), and adsorption isotherms were calculated for this purpose. The results show that CC3-R has varied capacities to capture these halogens at ambient and high temperatures, so that the thermal release of fluorine is completed with increasing temperature up to around 70°C and chlorine molecules remain at the CC3-R surface up to 100°C and all bromine molecules are removed from the CC3-R surface at 200°C. We found that bromine self-diffusion was almost independent of temperature between 0 and 100°C in contrast to fluorine and chlorine. Among different diffusion regimes, Knudsen diffusion appears to have an important role in the adsorption of heavy halogens at higher temperatures.

4-[(4-Chloro-phen-yl)diazen-yl]-3-meth-oxy-aniline.

The title compound, C(13)H(12)ClN(3)O, exhibits a trans geometry about the N=N double bond in the solid state. The dihedral angle between the rings is 22.20 (8)°. Inter-molecular N-H⋯O hydrogen bonds between the amine and meth-oxy groups lead to the formation of a chain-like polymer along the c axis with a C(6) graph set. There is also weak non-classical C-H⋯N hydrogen bonds involving an aromatic C-H group and a diazenyl N atom, which connect the chains into a two-dimensional framework.