A unique manganese (II) complex of 4-methoxy-pyridine-2-carboxylate: Synthesis, crystal structure, FT-IR and UV-Vis spectra and DFT calculations

作者：Tamer Omer^*

来源：Journal of Molecular Structure, 2017, 1144: 370-378.

DOI：10.1016/j.molstruc.2017.05.077

• 4-Methoxy-pyridine-2-carboxylic acid
• Manganese
• X-Ray
• Fr-IR and UV-Vis
• DFT
• Nonlinear optic

The first metal complex of 4-Methoxy-pyridine-2-carboxylic acid, [Mn(4-mpic)(2)(H2O)(2)], has been synthesized, and its crystal structure has been determined by X-Ray diffraction method. The FT-IR spectrum for [Mn(4-mpic)(2)(H2O)(2)] complex has been presented in this paper, as compared with that of single 4-mpic ligand. The electronic absorption spectrum recorded in DMSO solvent revealed that the ligand metal charge transfer (LMCT) interactions occur in Mn(II) complex. In order to support experimental results, density functional theory (DFT) calculations have been also carried out with the hybrid B3LYP functional. The coordination sphere of central Mn(II) ion has been evaluated by using the hyper conjugative interactions between the lone pair electrons of metal and donor atoms (N and O). The natural charge of Mn(II) ion demonstrated that the electronic transitions from metal ion to 4-mpic are higher than those in reverse direction. The carboxylate group has been determined as the most reactive side of Mn(II) complex in chemical reactions. A comparison among Mulliken, NBO and APT charges has been carried out for Mn(II) complex system. The first static hyperpolarizability parameter for Mn(II) complex has been also investigated by using B3LYP level.

• 出版日期2017-9-15