Simulation analysis of C1s, Cu 2p Spectra of copper paddlewheel based metal organic frameworks

  Simulation analysis of C1s, Cu 2p Spectra of copper paddlewheel based metal organic frameworks Paper details: An NBO simulation analysis of copper paddlewheel systems using Gaussian method DFT BSLYP and 6-311G(d,p) basis set have been studied to obtain the core orbital energy. The result compared with experiment. The copper systems contain by changing the linker groups from CH3, BENZEN, TERPTHALATE or rotate the H of terpthalate group-