Density Functional Theory Study on La Complex with Schiff-base as Building Block

摘要

cqvip:Quantum density functional theory (DFT) results are reported for the building block [LaL1(NO3)]– of La complex [LaL1(NO3)]NO3?5H2O (L1 = (CH3)2CHCH2CH(NCHC4H3O)COO–). The structure was optimized and the calculation results show that the lanthanum ion is coordinated by one nitrogen atom and three oxygen atoms of L1 and two oxygen atoms of nitrate ion. The bond length of La?N is 0.2637 nm and the average length of La?O is 0.2526 nm, which are consistent with the literatures. In addition, the stabilities, electronic structural characteristics and IR spectra of the complex have been analyzed, which describe the coordination of lanthanum ion with other atoms in detail.