Simulation analysis of Cis, Cu 2p Spectra of copper paddle wheel based metal organic frameworks
Paper details:
An NBO simulation analysis of copper paddle wheel systems using Gaussian method DFT B3LYP 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.
