Density functional theory study of interactions of cyclotrimethylene trinitramine (RDX) and triacetone triperoxide (TATP) with metal–organic framework (IRMOF-1(Be))

摘要

We performed a density functional study of the interactions of 1,3,5-trinitro-s-triazine (RDX) and triacetone triperoxide (TATP) with small fragments of isoreticular crystalline metal–organic frameworks having beryllium as connector metal center (IRMOF-1(Be)). The influence of different metal centers of the connector was evaluated. For particular IRMOF-1 clusters, used small IRMOF-1(Zn) fragments are reported to have higher binding affinity than such components of IRMOF-1(Be), and their interactions with TATP are favored compared with the RDX systems. The binding efficiency is also influenced by the presence of linkers. One benzene linker connected with a Be–O–C cluster was found to have the lowest binding energy for the target molecules when compared with larger fragments containing more linkers. Binding with IRMOF-1 fragments leads to polarization of RDX and TATP. The said effect is found to be larger for the TATP systems.