Computational Studies On Stability Of {[Cu(DCI)]·0.1Cyc·0.45Nbenz}_n Metal-organic Framework

Metal-organic frameworks have received a lot studies and applications since they were invented.The {[Cu(DCI)]·0.1Cyc·0.45Nbenz}_n Metal-organic framework which synthesised by our group was studied in this work in two part with computational chemistry method:First,under a series of temperatures which is 100 K,300 K,500 K and 150 K,200 K,250 K etc,thermal stability of {[Cu(DCI)]·0.1Cyc·0.45Nbenz}_n Metal-organic framework without solvent was studied by means of molecular dynamics within 1 or 0.5 nanosecond.The evolution of C u-Cu radial distribution function in the simulation shows that the highest thermal-stable temperature range from 190 to 200 K.Secondly,the solvent effect of {[Cu(DCI)]·0.1Cyc·0.45Nbenz}_n Metal-organic framework was studied by mea ns of M06-2X density functional which revealed that there are eight possible pathways with many side pathways.The pathways can be categorized by different components into two types: N itrobenzene+C uDCI as type I and N itrobenzene+HDCI as type II respectively.And due to the differences in the initial components geometries,the energy barriers of the first step of type I pathways are 316.70,267.79,260.43,230.03 and 183.83 kJ/mol respectively.The energy barriers of the first step of type II pathways are 219.97,210.79 and 160.56 kJ/mol respectively.Due to the relatively high energy barrier results,which can be concluded that {[Cu(DCI)]·0.1Cyc·0.45Nbenz}_n Metal-organic framework is stable enough under room temperature and even higher temperature.