Crystallographic and Computational Electron Density of dx2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs

Yuji Takiguchi, Yuika Onami, Tomoyuki Haraguchi, Takashiro Akitsu

Research output: Contribution to journalArticlepeer-review


The crystal structures of two azobenzene derivative Schiff base metal complexes (new C44H40CuN6O2 of P-1 and known C44H38MnN6O7 of P21/c abbreviated as Cu and Mn, respectively) were (re-)determined experimentally using conventional X-ray analysis to obtain electron density using a PLATON program. Cu affords a four-coordinated square planar geometry, while Mn affords a hexa-coordinated distorted octahedral geometry whose apical sites are occupied by an acetate ion and water ligands, which are associated with hydrogen bonds. The π-π or CH-π and hydrogen bonding intermolecular interactions were found in both crystals, which were also analyzed using a Hirshfeld surface analysis program. To compare these results with experimental results, a density functional theory (DFT) calculation was also carried out based on the crystal structures to obtain calculated electron density using a conventional Gaussian program. These results revealed that the axial Mn-O coordination bonds of Mn were relatively weaker than the in-plane M-N or M-O coordination bonds.

Original languageEnglish
Issue number3
Publication statusPublished - 21 Jan 2021


  • coordination bond
  • DFT
  • electron density
  • metal complex
  • Schiff base

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